5-methylpyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 242844
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: n1c(C(=O)O)ccc(c1)C.Cl
• Canonical SMILES: Cc1ccc(nc1)C(=O)O.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c1-5-2-3-6(7(9)10)8-4-5;/h2-4H,1H3,(H,9,10);1H
• InChIKey: JNFOZAYGOQOYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-methylpyridine-2-carboxylic acid hydrochloride
• Synonyms: 5-methylpyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20040409
• PubChem SID: 164298754
• PubChem CID: 69619375

CALCULATED PROPERTIES

• Acid pKa: 1.1427993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3896657
• LogD (pH = 7.4): -1.6219481
• Log P: -0.25690556
• Molar Refractivity: 35.8265 cm^3
• Polarizability: 13.553934 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%