methyl 2-(chloromethyl)imidazo[1,2-a]pyridine-8-carboxylate

• ChemBase ID: 255711
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c12c(C(=O)OC)cccn1cc(n2)CCl
• Canonical SMILES: COC(=O)c1cccn2c1nc(c2)CCl
• InChI: InChI=1S/C10H9ClN2O2/c1-15-10(14)8-3-2-4-13-6-7(5-11)12-9(8)13/h2-4,6H,5H2,1H3
• InChIKey: NSPJKKRBWJCDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)imidazo[1,2-a]pyridine-8-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)imidazo[1,2-a]pyridine-8-carboxylate
• Synonyms: methyl 2-(chloromethyl)imidazo[1,2-a]pyridine-8-carboxylate

Database IDs

• MDL Number: MFCD06739187
• PubChem SID: 164311621
• PubChem CID: 16228681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3910403
• LogD (pH = 7.4): 1.4312019
• Log P: 1.4317404
• Molar Refractivity: 57.3064 cm^3
• Polarizability: 21.436895 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%