3-(Pyridin-3-yl)benzoic acid

C₁₂H₉NO₂CAS 4385-77-7199.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₂H₉NO₂
Molar mass: 199.21 g/mol
Exact mass: 199.0633 Da
logP: 2.45Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4385-77-7

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CN=CC=C2

InChIKey

PXASTGBSGPFLFJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)

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Names and synonyms

1 names

3-(3-Pyridinyl)benzoic acid

Work with 3-(Pyridin-3-yl)benzoic 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

Niacin59-67-667 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-765 % similar 2-(Pyridin-3-YL)pyrimidine-5-carboxylic acid933988-20-663 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-359 % similar 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid168619-06-559 % similar 3'-Methyl-biphenyl-3-carboxylic acid158619-46-658 % similar 4'-Chloro-biphenyl-3-carboxylic acid4655-10-158 % similar 4′-Fluoro[1,1′-biphenyl]-3-carboxylic acid10540-39-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitrobiphenyl2113-58-8 2-Phenyl-3-pyridinecarboxylic acid33421-39-5 Phenyl 3-pyridinecarboxylate3468-53-9 6-Phenylpyridine-2-carboxylic acid39774-28-2 4-(2-Pyridyl)benzoic acid4385-62-0 4-Pyridin-3-yl-benzoic acid4385-75-5 4-(Pyridin-4-yl)benzoic acid4385-76-6 Dictamnine484-29-7

Elsewhere

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