3-(chloromethyl)imidazo[1,2-a]pyridine

• ChemBase ID: 64454
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n12c(ncc1CCl)cccc2
• Canonical SMILES: ClCc1cnc2n1cccc2
• InChI: InChI=1S/C8H7ClN2/c9-5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6H,5H2
• InChIKey: LZWQRJCTKNIQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-(chloromethyl)imidazo[1,2-a]pyridine
• Synonyms: 3-Chloromethylimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 113855-44-0
• MDL Number: MFCD06358638
• PubChem SID: 162030193
• PubChem CID: 4831266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6275902
• LogD (pH = 7.4): 1.2411481
• Log P: 1.2667927
• Molar Refractivity: 45.6808 cm^3
• Polarizability: 16.947054 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%