7-Hydroxycoumarin-4-acetic acid

C₁₁H₈O₅CAS 6950-82-9220.18 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₁₁H₈O₅
Molar mass: 220.18 g/mol
Exact mass: 220.0372 Da
logP: 1.13Crippen 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 irritation97.7% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 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

6950-82-9

SMILES

C1=CC2=C(C=C1O)OC(=O)C=C2CC(=O)O

InChIKey

BNHPMQBVNXMPDU-UHFFFAOYSA-N

InChI

InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)

Weigh it out

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Work with 7-Hydroxycoumarin-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

2-(6-Hydroxy-1-benzofuran-3-yl) acetic acid69716-04-767 % similar 7-Methoxycoumarin-4-acetic acid62935-72-266 % similar 7-Hydroxy-4-methyl-3-coumarinylacetic acid5852-10-856 % similar 4-Methylumbelliferone90-33-552 % similar Homogentisic acid451-13-851 % similar 7-Hydroxy-4-(trifluoromethyl)coumarin575-03-149 % similar 5-Hydroxyindoleacetic acid1321-73-948 % similar 5-Hydroxyindoleacetic acid54-16-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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