5-(acetyloxy)pyridine-3-carboxylic acid

• ChemBase ID: 310812
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(C(=O)O)cc(OC(=O)C)cnc1
• Canonical SMILES: CC(=O)Oc1cncc(c1)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-5(10)13-7-2-6(8(11)12)3-9-4-7/h2-4H,1H3,(H,11,12)
• InChIKey: UBYMGSCOQGPLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(acetyloxy)pyridine-3-carboxylic acid
• Synonyms: 5-(acetyloxy)nicotinic acid

Database IDs

• CAS Number: 325970-19-2
• MDL Number: MFCD01532498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7869713
• LogD (pH = 7.4): -3.2883363
• Log P: -0.12323151
• Molar Refractivity: 42.2897 cm^3
• Polarizability: 16.31613 Å^3
• Polar Surface Area: 76.49 Å^2