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

• ChemBase ID: 26855
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1c2n(cc1CCl)cccc2
• Canonical SMILES: ClCc1nc2n(c1)cccc2
• InChI: InChI=1S/C8H7ClN2/c9-5-7-6-11-4-2-1-3-8(11)10-7/h1-4,6H,5H2
• InChIKey: LBCREEUWXFNSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57892-76-9
• MDL Number: MFCD00269177; MFCD03094615
• PubChem SID: 160990162
• PubChem CID: 957614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8960756
• LogD (pH = 7.4): 1.4143387
• Log P: 1.4282634
• Molar Refractivity: 45.2811 cm^3
• Polarizability: 16.947428 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.44

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl