2-chloro-5-(1H-imidazol-1-ylmethyl)pyridine

• ChemBase ID: 58068
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1c(Cl)ccc(c1)Cn1ccnc1
• Canonical SMILES: Clc1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C9H8ClN3/c10-9-2-1-8(5-12-9)6-13-4-3-11-7-13/h1-5,7H,6H2
• InChIKey: SIJYMRYEGFGOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-imidazol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(imidazol-1-ylmethyl)pyridine
• Synonyms: 2-Chloro-5-(1H-imidazol-1-ylmethyl)pyridine

Database IDs

• CAS Number: 230617-61-5
• MDL Number: MFCD04124604
• PubChem SID: 162062831
• PubChem CID: 1473524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8813407
• LogD (pH = 7.4): 1.3459615
• Log P: 1.4094744
• Molar Refractivity: 52.2313 cm^3
• Polarizability: 19.536722 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.805

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%