1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one structure
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Common Name | 1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one | ||
|---|---|---|---|---|
| CAS Number | 1021-25-6 | Molecular Weight | 231.29400 | |
| Density | 1.23g/cm3 | Boiling Point | 479.7ºC at 760mmHg | |
| Molecular Formula | C13H17N3O | Melting Point | 188-191 °C | |
| MSDS | N/A | Flash Point | 243.9ºC | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.23g/cm3 |
|---|---|
| Boiling Point | 479.7ºC at 760mmHg |
| Melting Point | 188-191 °C |
| Molecular Formula | C13H17N3O |
| Molecular Weight | 231.29400 |
| Flash Point | 243.9ºC |
| Exact Mass | 231.13700 |
| PSA | 44.37000 |
| LogP | 1.42510 |
| Vapour Pressure | 2.31E-09mmHg at 25°C |
| InChIKey | HTQWGIHCFPWKAS-UHFFFAOYSA-N |
| SMILES | O=C1NCN(c2ccccc2)C12CCNCC2 |
| Storage condition | 2-8°C |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Harmful if swallowed.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. The toxicological properties of this material have not been fully investigated. Skin: May cause skin irritation. The toxicological properties of this material have not been fully investigated. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 1021-25-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: beige Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 183 - 185 deg C Autoignition Temperature: 470 deg C ( 878.00 deg F) Flash Point: Not available. Explosion Limits, lower: N/A Explosion Limits, upper: N/A Decomposition Temperature: Solubility in water: 2 g/l water (20 c) Specific Gravity/Density: Molecular Formula: C13H17N3O Molecular Weight: 231.30 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1021-25-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-phenyl-1,3,8-triazaspiro[4,5]decan-- 4-one, 90%(hplc) - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. Safety Phrases: S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 1021-25-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1021-25-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1021-25-6 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Hazard Codes | Xn: Harmful; |
|---|---|
| Risk Phrases | R22 |
| Safety Phrases | S22-S24/25 |
| WGK Germany | 3 |
| HS Code | 2933990090 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 0 | |
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| DownStream 10 | |
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2933990090 |
|---|---|
| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Primary cell-based high-throughput screening assay for identification of compounds th...
Source: Johns Hopkins Ion Channel Center
Target: regulator of G-protein signaling 4 isoform 2 [Homo sapiens]
External Id: JHICC_RGS_Act_HTS
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Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
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Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
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Name: uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
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Name: High throughput fluorescence intensity-based biochemical assay to screen for small mo...
Source: University of Pittsburgh Molecular Library Screening Center
Target: furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens]
External Id: MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.
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Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
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Name: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
Source: Broad Institute
Target: N/A
External Id: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
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Name: Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste...
Source: Broad Institute
Target: N/A
External Id: 7124-01_Inhibitor_SinglePoint_HTS_Activity
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 1-phenyl-1,3,8-triazaspiro-[4,5]decan-4-one |
| 4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one |
| Spirodecanone |
| 4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane |
| 1,3,8-Triazaspiro[4.5]decan-4-one,1-phenyl |
| MFCD00005977 |
| 1-phenyl-4-oxo-1,3,8-triazaspiro[4,5]decane |
| EINECS 213-819-5 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the melting point of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: Melting point of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is 188-191 °C. |
| Q: What is the boiling point of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: Boiling point of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is 479.7ºC at 760mmHg. |
| Q: What is the molecular formula of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: Molecular formula of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is C13H17N3O. |
| Q: What are the downstream products of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: Related downstream products(CAS) of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one: 1062-15-3;1054-89-3;974-41-4;749-02-0;101564-19-6;1841-19-6;99756-32-8;99756-35-1;62620-98-8;510-74-7. |
| Q: What is the English name of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: The English name of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one. |
| Q: What is the CAS number of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: CAS number of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is 1021-25-6. |
| Q: What is the polar surface area (PSA) of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: Polar surface area (PSA) of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is 44.37000. |
| Q: What is the SMILES notation of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: SMILES notation of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCNCC2. |
| Q: What is the InChIKey of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: InChIKey of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is HTQWGIHCFPWKAS-UHFFFAOYSA-N. |
| Q: What is the molecular weight of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one? |
| A: Molecular weight of 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is 231.29400. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |