6-acetylpyridine-2-carboxylic acid

• ChemBase ID: 50773
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: n1c(C(=O)O)cccc1C(=O)C
• Canonical SMILES: CC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H7NO3/c1-5(10)6-3-2-4-7(9-6)8(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: SMFINMWLJMPOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-acetylpyridine-2-carboxylic acid
• Synonyms: 6-Acetylpicolinic acid; 6-Acetylpyridine-2-carboxylic acid; 6-Acetylpyridine-2-carboxylic acid; 6-Acetyl-2-pyridinecarboxylic acid; 6-Acetylpicolinic acid

Database IDs

• CAS Number: 122637-39-2
• MDL Number: MFCD09800364
• PubChem SID: 162055536
• PubChem CID: 15206504

CALCULATED PROPERTIES

• Acid pKa: 3.7208605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1568911
• LogD (pH = 7.4): -2.6013806
• Log P: 0.7425045
• Molar Refractivity: 40.8161 cm^3
• Polarizability: 15.572515 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%