Coumarin-3-carboxylic acid

Modify Date: 2025-08-21 11:34:50

Coumarin-3-carboxylic acid Structure
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 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].

 Names

Name Coumarin-3-carboxylic acid
Synonym More Synonyms

 Coumarin-3-carboxylic acid Biological Activity

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

[1]. Aimin Song, et al. A convenient synthesis of coumarin-3-carboxylic acids via Knoevenagel condensation of Meldrum's acid with ortho-hydroxyaryl aldehydes or ketones. Tetrahedron Letters. 2003 Feb;44(9): 1755-1758.

[2]. Kostova I, et al. New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin-3-Carboxylic Acid as Antiproliferative Agents. Met Based Drugs. 2007;2007:15925.

 Chemical & Physical Properties

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)

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DJ2490000
CHEMICAL NAME :
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-
CAS REGISTRY NUMBER :
531-81-7
BEILSTEIN REFERENCE NO. :
0154276
LAST UPDATED :
199709
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H6-O4
MOLECULAR WEIGHT :
190.16
WISWESSER LINE NOTATION :
T66 BOVJ DVQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 90,260,1947
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02594

 Safety Information

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

 Synthetic Route

 Customs

HS Code 2932209090
Summary 2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Coumarin-3-carboxylic acidBioassay

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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
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
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 Synonyms

EINECS 208-518-0
2-oxochromene-3-carboxylic acid
Coumarin-3-Carboxylic Acid
MFCD00006852
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