6-chloro-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 90589
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: n1cc(cc(c1Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)C)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: MAOUFLRMKAFPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66909-29-3
• MDL Number: MFCD17214192
• PubChem SID: 162077384
• PubChem CID: 12387729

CALCULATED PROPERTIES

• Acid pKa: 3.7345572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014919619
• LogD (pH = 7.4): -1.5405484
• Log P: 1.7507995
• Molar Refractivity: 42.0646 cm^3
• Polarizability: 15.552662 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

Product Information

• Purity: 95+%