1-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride

• ChemBase ID: 245578
• Molecular Formular: C14H19Cl2N3
• Molecular Mass: 300.22676
• Monoisotopic Mass: 299.09560298
• SMILES: n1c2c(n(c1)CCc1ccccc1)CCNC2.Cl.Cl
• Canonical SMILES: c1ccc(cc1)CCn1cnc2c1CCNC2.Cl.Cl
• InChI: InChI=1S/C14H17N3.2ClH/c1-2-4-12(5-3-1)7-9-17-11-16-13-10-15-8-6-14(13)17;;/h1-5,11,15H,6-10H2;2*1H
• InChIKey: JMLPSBZZRZSMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride
• IUPAC Traditional name: 1-(2-phenylethyl)-4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride
• Synonyms: 1-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD23144095
• PubChem SID: 164301488
• PubChem CID: 71757743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8097853
• LogD (pH = 7.4): 0.7448094
• Log P: 1.4625951
• Molar Refractivity: 69.3004 cm^3
• Polarizability: 26.516733 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%