methyl 3-[(2-chlorophenyl)methyl]imidazo[1,5-a]pyridine-1-carboxylate

• ChemBase ID: 279218
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: c1(nc(n2c1cccc2)Cc1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(n2c1cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C16H13ClN2O2/c1-21-16(20)15-13-8-4-5-9-19(13)14(18-15)10-11-6-2-3-7-12(11)17/h2-9H,10H2,1H3
• InChIKey: LQCSLQSTWKZSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-chlorophenyl)methyl]imidazo[1,5-a]pyridine-1-carboxylate
• IUPAC Traditional name: methyl 3-[(2-chlorophenyl)methyl]imidazo[1,5-a]pyridine-1-carboxylate
• Synonyms: methyl 3-[(2-chlorophenyl)methyl]imidazo[1,5-a]pyridine-1-carboxylate

Database IDs

• MDL Number: MFCD08436949
• PubChem SID: 164335128
• PubChem CID: 54595199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9641085
• LogD (pH = 7.4): 3.1589801
• Log P: 3.162182
• Molar Refractivity: 81.9574 cm^3
• Polarizability: 31.612953 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.619

Product Information

• Purity: 95%