Isoquinoline-3-carboxylic acid

C10H7NO2CAS 6624-49-3173.17 g/mol

Open in Covalent MOL file
NOHO
Carboxylic acid

Properties

Molecular formula
C10H7NO2
Molar mass
173.17 g/mol
Exact mass
173.0477 Da
logP
1.93Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
6624-49-3
SMILES
C1=CC=C2C=NC(=CC2=C1)C(=O)O
InChIKey
KVMMIDQDXZOPAB-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)

Weigh it out

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Work with Isoquinoline-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

2,5-Pyrazinedicarboxylic acid122-05-455 % similar 2,3-Naphthalenedicarboxylic acid2169-87-155 % similar Methyl 3-isoquinolinecarboxylate27104-73-054 % similar 4,6-Pyrimidine dicarboxylic acid16490-02-152 % similar Picolinic acid98-98-652 % similar Quinoline-3-carboxylic acid6480-68-851 % similar 2,5-Pyridinedicarboxylic acid100-26-550 % similar 2,5-Pyrazinedicarboxylic acid dihydrate205692-63-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Cyanocinnamic acid1011-92-3 6-Quinolinecarboxylic acid10349-57-2 6-Isoquinolinecarboxylic acid106778-43-2 1-Nitroso-2-naphthol131-91-9 2-Nitroso-1-naphthol132-53-6 8-Hydroxyquinoline-2-carboxaldehyde14510-06-6 3-(4-Cyanophenyl)-2-propenoic acid18664-39-6 Isoquinoline-5-carboxylic acid27810-64-6

Elsewhere

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