3-Methylxanthine
3-Methylxanthine structure
|
Common Name | 3-Methylxanthine | ||
|---|---|---|---|---|
| CAS Number | 1076-22-8 | Molecular Weight | 166.137 | |
| Density | 1.5±0.1 g/cm3 | Boiling Point | 322.4ºC at 760 mmHg | |
| Molecular Formula | C6H6N4O2 | Melting Point | >300 °C(lit.) | |
| MSDS | N/A | Flash Point | 148.8ºC | |
| Symbol |
GHS07 |
Signal Word | Warning | |
Use of 3-Methylxanthine3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle. |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3-methyl-7H-xanthine |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle. |
|---|---|
| Related Catalog | |
| Target |
GMP:920 μM (IC50) Human Endogenous Metabolite |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.5±0.1 g/cm3 |
|---|---|
| Boiling Point | 322.4ºC at 760 mmHg |
| Melting Point | >300 °C(lit.) |
| Molecular Formula | C6H6N4O2 |
| Molecular Weight | 166.137 |
| Flash Point | 148.8ºC |
| Exact Mass | 166.049072 |
| PSA | 83.54000 |
| LogP | -0.79 |
| Vapour Pressure | 2.23E-05mmHg at 25°C |
| Index of Refraction | 1.627 |
| InChIKey | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
| SMILES | Cn1c(=O)[nH]c(=O)c2[nH]cnc21 |
| Storage condition | 2-8°C |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
|
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H302 |
| Precautionary Statements | P301 + P312 + P330 |
| Hazard Codes | Xn:Harmful; |
| Risk Phrases | R22 |
| Safety Phrases | S22-S24/25 |
| RIDADR | NONH for all modes of transport |
| WGK Germany | 1 |
| RTECS | ZD8750000 |
| HS Code | 2942000000 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2942000000 |
|---|
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
|
Name: Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle
Source: ChEMBL
Target: cAMP-specific 3',5'-cyclic phosphodiesterase 4A
External Id: CHEMBL821509
|
|
Name: ERK5 transcriptional activity HTS
Source: 24565
Target: N/A
External Id: ERK5 transcriptional activity-HTS
|
|
Name: qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in...
Source: NCGC
Target: TDP1 protein [Homo sapiens]
External Id: TDP1100
|
|
Name: qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: mCherry Reporter Primar...
Source: NCGC
Target: 67.9K protein [Vaccinia virus]
External Id: Vaccinia-p2mCherry
|
|
Name: qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in...
Source: NCGC
Target: TDP1 protein [Homo sapiens]
External Id: TDP1101
|
|
Name: Spectrum HTS for Inhibitors of Aerobactin Synthetase IucA
Source: 23265
Target: IucA Synthetase from hypervirulent Klebsiella pneumoniae hvKP1
External Id: IucA Pilot Assay Spectrum Library
|
|
Name: Positive chronotropic effect on isolated guinea pig right atrium (heart stimulation).
Source: ChEMBL
Target: Adenosine receptor A1
External Id: CHEMBL686052
|
|
Name: Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimo...
Source: ChEMBL
Target: Solute carrier organic anion transporter family member 1B3
External Id: CHEMBL3039491
|
|
Name: Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase vi...
Source: ChEMBL
Target: Adenosine receptor A2a
External Id: CHEMBL642334
|
|
Name: The chemical genetic matrix (CGM) dataset as reported in Wildenhain et al. (2015) Pre...
Source: 11924
Target: N/A
External Id: CGM data for Cell Systems paper Dec 2015
|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one |
| 3-METHYL XANTHINE |
| 3-METHYL-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE |
| 3,7-dihydro-3-methyl-1h-purine-6-dione |
| 3-methyl-7H-purine-2,6-dione |
| 2,6-Dihydroxy-3-methylpurine |
| 3-Methyl-3,7-dihydro-1H-purine-2,6-dione |
| 3,7-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE |
| 3-Methyl-1H-purine-2,6(3H,7H)-dione |
| EINECS 214-058-1 |
| MFCD00005580 |
| 3-Methylxanthine |
| oxoguanine |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the safety information for 3-methyl-7H-xanthine? |
| A: Safety information for 3-methyl-7H-xanthine: S22-S24/25. |
| Q: What is the molecular formula of 3-methyl-7H-xanthine? |
| A: Molecular formula of 3-methyl-7H-xanthine is C6H6N4O2. |
| Q: What is the polar surface area (PSA) of 3-methyl-7H-xanthine? |
| A: Polar surface area (PSA) of 3-methyl-7H-xanthine is 83.54000. |
| Q: What is the LogP of 3-methyl-7H-xanthine? |
| A: LogP of 3-methyl-7H-xanthine is -0.79. |
| Q: What are the uses of 3-methyl-7H-xanthine? |
| A: Main uses of 3-methyl-7H-xanthine: 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle. |
| Q: What is the SMILES notation of 3-methyl-7H-xanthine? |
| A: SMILES notation of 3-methyl-7H-xanthine is Cn1c(=O)[nH]c(=O)c2[nH]cnc21. |
| Q: What is the CAS number of 3-methyl-7H-xanthine? |
| A: CAS number of 3-methyl-7H-xanthine is 1076-22-8. |
| Q: What is the English name of 3-methyl-7H-xanthine? |
| A: The English name of 3-methyl-7H-xanthine is 3-methyl-7H-xanthine. |
| Q: What is the InChIKey of 3-methyl-7H-xanthine? |
| A: InChIKey of 3-methyl-7H-xanthine is GMSNIKWWOQHZGF-UHFFFAOYSA-N. |
| Q: What is the boiling point of 3-methyl-7H-xanthine? |
| A: Boiling point of 3-methyl-7H-xanthine is 322.4ºC at 760 mmHg. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |
| Henan Tianfu Chemical Co., Ltd. |