7-Hydroxy-4-methyl-3-coumarinylacetic acid

C₁₂H₁₀O₅CAS 5852-10-8234.21 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₁₂H₁₀O₅
Molar mass: 234.21 g/mol
Exact mass: 234.0528 Da
logP: 1.43Crippen estimate
Polar surface area: 87.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5852-10-8

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)O

InChIKey

OOGKDHCQSZAEQI-UHFFFAOYSA-N

InChI

InChI=1S/C12H10O5/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)

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Names and synonyms

1 names

2-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

Work with 7-Hydroxy-4-methyl-3-coumarinylacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Amino-4-methylcoumarin-3-acetic acid106562-32-773 % similar Chlorferon6174-86-356 % similar 7-Hydroxycoumarin-4-acetic acid6950-82-956 % similar 2-(6-Hydroxy-1-benzofuran-3-yl) acetic acid69716-04-751 % similar Urolithin A1143-70-048 % similar Urolithin B1139-83-946 % similar Coumestrol479-13-045 % similar 4-Methylumbelliferone90-33-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Armillarisin A53696-74-5 7-Methoxycoumarin-4-acetic acid62935-72-2 7-(Carboxymethoxy)-4-methylcoumarin64700-15-8

Elsewhere

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