2-Acetyl-3-pyridinecarboxylic acid

C8H7NO3CAS 89942-59-6165.15 g/mol

Open in Covalent MOL file
ONOHO
Carboxylic acidKetone

Properties

Molecular formula
C8H7NO3
Molar mass
165.15 g/mol
Exact mass
165.0426 Da
Melting point
126–127 °C
logP
0.98Crippen estimate
Polar surface area
67.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
89942-59-6
SMILES
CC(=O)c1ncccc1C(=O)O
InChIKey
JYUCDFZMJMRPHS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • 3-Pyridinecarboxylic acid, 2-acetyl-
  • Nicotinic acid, 2-acetyl-
  • 2-Acetylpyridine-3-carboxylic acid
  • 2-Acetylnicotinic acid

Work with 2-Acetyl-3-pyridinecarboxylic 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

Quinolinic acid339155-13-472 % similar Quinolinic acid89-00-972 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-661 % similar 2-Acetylbenzoic acid577-56-059 % similar 2-Methylnicotinic acid3222-56-858 % similar 2-(Methylthio)nicotinic acid74470-23-858 % similar 2-Hydroxynicotinic acid609-71-256 % similar 2-Methoxynicotinic acid16498-81-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

P-Nitroacetophenone100-19-6 Methyl 6-formylpyridine-3-carboxylate10165-86-3 3′-Nitroacetophenone121-89-1 2-Methyl-5-nitrobenzaldehyde16634-91-6 5-Nitro-2,3-dihydro-1-benzofuran17403-47-3 3-Methyl-4-nitrobenzaldehyde18515-67-8 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-3 2-Amino-3-formylbenzoic acid27867-47-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook