1,4-Dihydro-4-oxoquinoline-2-carboxylic acid

C10H7NO3CAS 13593-94-7189.17 g/mol

Open in Covalent MOL file
ONHOOH
Carboxylic acid

Properties

Molecular formula
C10H7NO3
Molar mass
189.17 g/mol
Exact mass
189.0426 Da
Melting point
280 °C
logP
1.23Crippen estimate
Polar surface area
70.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 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
13593-94-7
SMILES
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
InChIKey
HCZHHEIFKROPDY-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

Weigh it out

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

Names and synonyms

1 names
  • Kynurenic acid

Work with 1,4-Dihydro-4-oxoquinoline-2-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Kynurenic acid492-27-3

Similar compounds

7-Chlorokynurenic acid18000-24-365 % similar Indole-2-carboxylic acid1477-50-561 % similar 4-Methyl-1H-indole-2-carboxylic acid18474-57-257 % similar 4-Fluoroindole-2-carboxylic acid399-68-857 % similar 2-Hydroxyquinoline-4-carboxylic acid84906-81-055 % similar 4-Methoxy-1H-indole-2-carboxylic acid103260-65-753 % similar 4-Hydroxy-2-methylquinoline607-67-050 % similar 5,7-Dichlorokynurenic acid131123-76-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid13721-01-2 5-Phenylisoxazole-3-carboxylic acid14441-90-8 3-Phenyl-5-isoxazolecarboxylic acid14442-12-7 Indole-3-glyoxylic acid1477-49-2 8-Hydroxyquinoline-2-carboxylic acid1571-30-8 2-Hydroxycinchoninic acid15733-89-8 N-Acetylphthalimide1971-49-9 8-Hydroxyquinoline-7-carboxylic acid19829-79-9

Elsewhere

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