Chromone-3-carboxylic acid

C₁₀H₆O₄CAS 39079-62-4190.15 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₆O₄
Molar mass: 190.15 g/mol
Exact mass: 190.0266 Da
logP: 1.49Crippen estimate
Polar surface area: 67.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

39079-62-4

SMILES

C1=CC=C2C(=C1)C(=O)C(=CO2)C(=O)O

InChIKey

PCIITXGDSHXTSN-UHFFFAOYSA-N

InChI

InChI=1S/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)10(12)13/h1-5H,(H,12,13)

Weigh it out

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Work with Chromone-3-carboxylic 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

4-Benzofurancarboxylic acid166599-84-455 % similar 1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid13721-01-251 % similar 3-Bromochromone49619-82-150 % similar 1,4-Naphthalenedicarboxylic acid605-70-950 % similar Isoflavone574-12-949 % similar 3-Formylchromone17422-74-148 % similar 4-Oxo-4H-chromene-3-carbonitrile50743-17-448 % similar Benzo[B]furan-3-ylacetic acid64175-51-546 % similar

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

Same formula

Naphthazarin475-38-7 Alpha-furil492-94-4 4-Oxo-4H-1-benzopyran-2-carboxylic acid4940-39-0 Coumarin-3-carboxylic acid531-81-7 6-Carboxycoumarin7734-80-7

Elsewhere

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