7-Methoxycoumarin-4-acetic acid

C₁₂H₁₀O₅CAS 62935-72-2234.21 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₁₀O₅
Molar mass: 234.21 g/mol
Exact mass: 234.0528 Da
Melting point: 170 °C (decomposes)
logP: 1.43Crippen estimate
Polar surface area: 76.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

62935-72-2

SMILES

COc1ccc2c(CC(=O)O)cc(=O)oc2c1

InChIKey

ZEKAXIFHLIITGV-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

2H-1-Benzopyran-4-acetic acid, 7-methoxy-2-oxo-
7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid
NSC 378137
MCA
(7-Methoxy-2-oxo-2H-chromen-4-yl)-acetic acid
2-(7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid
2-(7-Methoxy-2-oxochromen-4-yl)acetic acid

Work with 7-Methoxycoumarin-4-acetic 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-Hydroxycoumarin-4-acetic acid6950-82-966 % similar 4-Bromomethyl-7-methoxycoumarin35231-44-864 % similar 7-Methoxycoumarin-4-acetic acid N-succinimidyl ester359436-89-863 % similar 2,5-Dimethoxyphenylacetic acid1758-25-455 % similar 7-Methoxy-4-methylcoumarin2555-28-455 % similar 2-(2,4-Dimethoxyphenyl)acetic acid6496-89-555 % similar 2-Bromo-4-methoxybenzeneacetic acid66916-99-253 % similar 2-(2-Fluoro-4-methoxyphenyl)acetic acid883531-28-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Armillarisin A53696-74-5 7-Hydroxy-4-methyl-3-coumarinylacetic acid5852-10-8 7-(Carboxymethoxy)-4-methylcoumarin64700-15-8

Elsewhere

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