6-(1H-imidazol-1-yl)pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 246885
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1(c2nc(C(=O)O)ccc2)cncc1.Cl
• Canonical SMILES: OC(=O)c1cccc(n1)n1cncc1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-9(14)7-2-1-3-8(11-7)12-5-4-10-6-12;/h1-6H,(H,13,14);1H
• InChIKey: DUVLSYWQTMFVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 6-(1H-imidazol-1-yl)pyridine-2-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164302795
• PubChem CID: 71758098

CALCULATED PROPERTIES

• Acid pKa: 0.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76299095
• LogD (pH = 7.4): -1.787602
• Log P: -0.7744885
• Molar Refractivity: 59.0472 cm^3
• Polarizability: 18.229992 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%