5-acetylpyridine-2-carboxylic acid

• ChemBase ID: 51125
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: n1c(C(=O)O)ccc(C(=O)C)c1
• Canonical SMILES: CC(=O)c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C8H7NO3/c1-5(10)6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,11,12)
• InChIKey: FENIZGCXHPVGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-acetylpyridine-2-carboxylic acid
• Synonyms: 5-Acetyl-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 65184-39-6
• MDL Number: MFCD10697704
• PubChem SID: 162055888
• PubChem CID: 20437979

CALCULATED PROPERTIES

• Acid pKa: 0.7959174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5699686
• LogD (pH = 7.4): -2.9909642
• Log P: 0.35665414
• Molar Refractivity: 41.1881 cm^3
• Polarizability: 15.568487 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 (dec) °C; 179°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%