4-chloro-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 61860
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(nc(cc(c1)Cl)C)C(=O)O
• Canonical SMILES: Clc1cc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(8)3-6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: PEJDNNLWNHKKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-6-methylpyridine-2-carboxylic acid
• Synonyms: 4-Chloro-6-methylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 30235-19-9
• MDL Number: MFCD07374951
• PubChem SID: 162027599
• PubChem CID: 11401023

CALCULATED PROPERTIES

• Acid pKa: 0.9067419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45163754
• LogD (pH = 7.4): -1.7665701
• Log P: -0.051653605
• Molar Refractivity: 40.1816 cm^3
• Polarizability: 15.500853 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 (dec) °C; 230°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%