5-chloro-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 113975
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(c(Cl)cnc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1C)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: DNYPAJVKUAHQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07439972
• PubChem SID: 162098927
• PubChem CID: 7060673

CALCULATED PROPERTIES

• Acid pKa: 1.7933518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3325397
• LogD (pH = 7.4): -1.7906224
• Log P: 0.7713284
• Molar Refractivity: 41.0033 cm^3
• Polarizability: 15.505445 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.235

Product Information

• Purity: 95+%