5-(chloromethyl)-2-(1H-imidazol-1-yl)pyridine hydrochloride

• ChemBase ID: 271671
• Molecular Formular: C9H9Cl2N3
• Molecular Mass: 230.09386
• Monoisotopic Mass: 229.01735266
• SMILES: n1(c2ncc(cc2)CCl)cncc1.Cl
• Canonical SMILES: ClCc1ccc(nc1)n1cncc1.Cl
• InChI: InChI=1S/C9H8ClN3.ClH/c10-5-8-1-2-9(12-6-8)13-4-3-11-7-13;/h1-4,6-7H,5H2;1H
• InChIKey: QPHZWNDOHBEKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(1H-imidazol-1-yl)pyridine hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-2-(imidazol-1-yl)pyridine hydrochloride
• Synonyms: 5-(chloromethyl)-2-(1H-imidazol-1-yl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD18089405
• PubChem SID: 164327581
• PubChem CID: 50988462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.664809
• LogD (pH = 7.4): 1.2311342
• Log P: 1.259
• Molar Refractivity: 62.0299 cm^3
• Polarizability: 19.513226 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%