CAS 1821-20-1 | 2H-1-Benzopyran-3-carboxylic acid, 4-hydroxy-2-oxo-, ethyl ester | CAS Number 1821-20-1

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1821-20-1 | 2H-1-Benzopyran-3-carboxylic acid, 4-hydroxy-2-oxo-, ethyl ester

CAS No: 1821-20-1 Catalog No: AG0023D7 MDL No:

Product Description

Catalog Number:

AG0023D7

Chemical Name:

2H-1-Benzopyran-3-carboxylic acid, 4-hydroxy-2-oxo-, ethyl ester

CAS Number:

1821-20-1

Molecular Formula:

C12H10O5

Molecular Weight:

234.2048

IUPAC Name:

ethyl 4-hydroxy-2-oxochromene-3-carboxylate

InChI:

InChI=1S/C12H10O5/c1-2-16-11(14)9-10(13)7-5-3-4-6-8(7)17-12(9)15/h3-6,13H,2H2,1H3

InChI Key:

RAGGBDBRGYOOED-UHFFFAOYSA-N

SMILES:

CCOC(=O)c1c(=O)oc2c(c1O)cccc2

NSC Number:

59829

Properties

Complexity:

371

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

234.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

234.207g/mol

Monoisotopic Mass:

234.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
Synthesis and evaluation of the antioxidant and anti-inflammatory activity of novel coumarin-3-aminoamides and their alpha-lipoic acid adducts.	European journal of medicinal chemistry 20090701
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501