2-(1H-imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 261096
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1(c2cc(C(=O)O)ccn2)cncc1.Cl
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cncc1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-9(14)7-1-2-11-8(5-7)12-4-3-10-6-12;/h1-6H,(H,13,14);1H
• InChIKey: BXXPOAQQCDLRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride
• Synonyms: 2-(1H-imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12197386
• PubChem SID: 164317006
• PubChem CID: 45791707

CALCULATED PROPERTIES

• Acid pKa: 3.5997112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1204807
• LogD (pH = 7.4): -2.1868804
• Log P: -1.0632474
• Molar Refractivity: 59.4192 cm^3
• Polarizability: 18.224834 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%