Coumarin-3-carboxylic acid
Coumarin-3-carboxylic acid structure
|
Common Name | Coumarin-3-carboxylic acid | ||
|---|---|---|---|---|
| CAS Number | 531-81-7 | Molecular Weight | 190.15200 | |
| Density | 1.493g/cm3 | Boiling Point | 388.6ºC at 760mmHg | |
| Molecular Formula | C10H6O4 | Melting Point | 189-192 °C(lit.) | |
| MSDS | N/A | Flash Point | 162.7ºC | |
Use of Coumarin-3-carboxylic acidCoumarin-3-carboxylic acid (2- Oxochromene-3-carboxylic acid) is an important initial compound for the synthesis of coumarins which are well known natural products for their diverse biological activities. Lanthanide complexes of Coumarin-3-carboxylic acid exhibit antiproliferative activity towards K-562 cell line[1][2]. |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | Coumarin-3-carboxylic acid |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Coumarin-3-carboxylic acid (2- Oxochromene-3-carboxylic acid) is an important initial compound for the synthesis of coumarins which are well known natural products for their diverse biological activities. Lanthanide complexes of Coumarin-3-carboxylic acid exhibit antiproliferative activity towards K-562 cell line[1][2]. |
|---|---|
| Related Catalog | |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.493g/cm3 |
|---|---|
| Boiling Point | 388.6ºC at 760mmHg |
| Melting Point | 189-192 °C(lit.) |
| Molecular Formula | C10H6O4 |
| Molecular Weight | 190.15200 |
| Flash Point | 162.7ºC |
| Exact Mass | 190.02700 |
| PSA | 67.51000 |
| LogP | 1.49120 |
| InChIKey | ACMLKANOGIVEPB-UHFFFAOYSA-N |
| SMILES | O=C(O)c1cc2ccccc2oc1=O |
| Water Solubility | 13 g/L (37 ºC) |
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.
| Hazard Codes | T:Toxic; |
|---|---|
| Risk Phrases | R25 |
| Safety Phrases | S36/37/39-S45-S28A |
| RIDADR | UN 2811 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | DJ2490000 |
| Packaging Group | II |
| Hazard Class | 6.1 |
| HS Code | 2932209090 |
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 | 2932209090 |
|---|---|
| Summary | 2932209090. other lactones. 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.
|
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
|
|
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
|
|
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
|
|
Name: Inhibition of MAO-B (unknown origin)
Source: ChEMBL
Target: Amine oxidase [flavin-containing] B
External Id: CHEMBL2380135
|
|
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
|
|
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
|
|
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.
|
|
Name: Selectivity index, ratio of pIC50 for MAO-B (unknown origin) to pIC50 for MAO-A (unkn...
Source: ChEMBL
Target: N/A
External Id: CHEMBL2380133
|
|
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
|
|
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
|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| EINECS 208-518-0 |
| 2-oxochromene-3-carboxylic acid |
| Coumarin-3-Carboxylic Acid |
| MFCD00006852 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What are the uses of Coumarin-3-carboxylic acid? |
| A: Main uses of Coumarin-3-carboxylic acid: Coumarin-3-carboxylic acid (2- Oxochromene-3-carboxylic acid) is an important initial compound for the synthesis of coumarins which are well known natural products for their diverse biological activities. Lanthanide complexes of Coumarin-3-carboxylic acid exhibit antiproliferative activity towards K-562 cell line[1][2]. |
| Q: How is the water solubility of Coumarin-3-carboxylic acid? |
| A: Water solubility of Coumarin-3-carboxylic acid: 13 g/L (37 ºC). |
| Q: What is the SMILES notation of Coumarin-3-carboxylic acid? |
| A: SMILES notation of Coumarin-3-carboxylic acid is O=C(O)c1cc2ccccc2oc1=O. |
| Q: What is the InChIKey of Coumarin-3-carboxylic acid? |
| A: InChIKey of Coumarin-3-carboxylic acid is ACMLKANOGIVEPB-UHFFFAOYSA-N. |
| Q: What is the melting point of Coumarin-3-carboxylic acid? |
| A: Melting point of Coumarin-3-carboxylic acid is 189-192 °C(lit.). |
| Q: What is the boiling point of Coumarin-3-carboxylic acid? |
| A: Boiling point of Coumarin-3-carboxylic acid is 388.6ºC at 760mmHg. |
| Q: What is the LogP of Coumarin-3-carboxylic acid? |
| A: LogP of Coumarin-3-carboxylic acid is 1.49120. |
| Q: What is the polar surface area (PSA) of Coumarin-3-carboxylic acid? |
| A: Polar surface area (PSA) of Coumarin-3-carboxylic acid is 67.51000. |
| Q: What is the safety information for Coumarin-3-carboxylic acid? |
| A: Safety information for Coumarin-3-carboxylic acid: S36/37/39-S45-S28A. |
| Q: What is the CAS number of Coumarin-3-carboxylic acid? |
| A: CAS number of Coumarin-3-carboxylic acid is 531-81-7. |
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. |
| naturewill |