6-chloro-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 90479
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: n1c(cc(c(c1)C(=O)O)C)Cl
• Canonical SMILES: Cc1cc(Cl)ncc1C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: ZCLFIXIHOWGYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-methylpyridine-3-carboxylic acid
• Synonyms: 6-Chloro-4-methylpyridine-3-carboxylic acid; 5-Carboxy-2-chloro-4-methylpyridine; 6-Chloro-4-methylnicotinic acid

Database IDs

• CAS Number: 503555-50-8; 50355-50-8
• MDL Number: MFCD12755871
• PubChem SID: 162077284
• PubChem CID: 22291747

CALCULATED PROPERTIES

• Acid pKa: 3.547894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19667488
• LogD (pH = 7.4): -1.6103462
• Log P: 1.7507995
• Molar Refractivity: 42.0646 cm^3
• Polarizability: 15.552509 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%