2-chloro-4-(1H-imidazol-1-yl)pyridine

• ChemBase ID: 274906
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1(c2cc(ncc2)Cl)cncc1
• Canonical SMILES: Clc1nccc(c1)n1cncc1
• InChI: InChI=1S/C8H6ClN3/c9-8-5-7(1-2-11-8)12-4-3-10-6-12/h1-6H
• InChIKey: YZPODHNWIOMTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14702705
• PubChem SID: 164330816
• PubChem CID: 54593421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18045944
• LogD (pH = 7.4): 0.79960686
• Log P: 0.8377
• Molar Refractivity: 57.7156 cm^3
• Polarizability: 18.444519 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%