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

• ChemBase ID: 267805
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c1(ncc[nH]1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C8H6ClN3/c9-7-5-6(1-2-10-7)8-11-3-4-12-8/h1-5H,(H,11,12)
• InChIKey: CPGZPMXRPORCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11501094
• PubChem SID: 164323715
• PubChem CID: 24786826

CALCULATED PROPERTIES

• Acid pKa: 12.536415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8570459
• LogD (pH = 7.4): 1.4615103
• Log P: 1.4860954
• Molar Refractivity: 57.8236 cm^3
• Polarizability: 18.442017 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%