5-methylpyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 76868
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: n1cc(cc(c1)C)C(=O)O.Cl
• Canonical SMILES: Cc1cc(cnc1)C(=O)O.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c1-5-2-6(7(9)10)4-8-3-5;/h2-4H,1H3,(H,9,10);1H
• InChIKey: PTZNLVRDMVOJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-methylpyridine-3-carboxylic acid hydrochloride
• Synonyms: 5-Methylpyridine-3-carboxylic acid hydrochloride; 5-Methylnicotinic acid hydrochloride

Database IDs

• CAS Number: 40473-04-9
• MDL Number: MFCD09998369
• PubChem SID: 162041770
• PubChem CID: 44118646

CALCULATED PROPERTIES

• Acid pKa: 1.7223605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42407325
• LogD (pH = 7.4): -1.8194435
• Log P: -0.23526466
• Molar Refractivity: 36.1985 cm^3
• Polarizability: 13.548296 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant