3-acetylpyridine-2-carboxylic acid

• ChemBase ID: 51124
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(c(C(=O)C)cccn1)C(=O)O
• Canonical SMILES: CC(=O)c1cccnc1C(=O)O
• InChI: InChI=1S/C8H7NO3/c1-5(10)6-3-2-4-9-7(6)8(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: ZHIOUPNVQJCRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-acetylpyridine-2-carboxylic acid
• Synonyms: 3-Acetyl-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 716362-04-8
• MDL Number: MFCD16140257
• PubChem SID: 162055887
• PubChem CID: 23002668

CALCULATED PROPERTIES

• Acid pKa: 1.3677627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9098967
• LogD (pH = 7.4): -2.6010892
• Log P: 0.35665414
• Molar Refractivity: 41.1881 cm^3
• Polarizability: 15.570257 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 (dec) °C; 131° dec

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%