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

• ChemBase ID: 237547
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cc(nc1)C)Cl)C(=O)O
• Canonical SMILES: Cc1cc(Cl)c(cn1)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-6(8)5(3-9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: NPFSHIQNHIGKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060805-95-9,56022-09-4; 1060805-95-9
• MDL Number: MFCD11520850
• PubChem SID: 164293457
• PubChem CID: 45789733

CALCULATED PROPERTIES

• Acid pKa: 2.1471987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6750474
• LogD (pH = 7.4): -2.1364746
• Log P: 0.042636793
• Molar Refractivity: 40.5536 cm^3
• Polarizability: 15.512167 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%; 95+%; 98%