5-methylpyridine-2-carboxylic acid

• ChemBase ID: 65999
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: n1c(C(=O)O)ccc(c1)C
• Canonical SMILES: Cc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
• InChIKey: HWMYXZFRJDEBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-methylpyridine-2-carboxylic acid
• Synonyms: 5-Methylpyridine-2-carboxylic acid; 5-Methylpicolinic acid

Database IDs

• CAS Number: 4434-13-3
• MDL Number: MFCD01704358
• PubChem SID: 162031738
• PubChem CID: 199575

CALCULATED PROPERTIES

• Acid pKa: 1.1427993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3896657
• LogD (pH = 7.4): -1.6219481
• Log P: -0.25690556
• Molar Refractivity: 35.8265 cm^3
• Polarizability: 13.553934 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%; 98%