1-methyl-2-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 271683
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1c(n(c2c1CNCC2)C)C(C)C
• Canonical SMILES: CC(c1nc2c(n1C)CCNC2)C
• InChI: InChI=1S/C10H17N3/c1-7(2)10-12-8-6-11-5-4-9(8)13(10)3/h7,11H,4-6H2,1-3H3
• InChIKey: GIESVPZIZYUYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-isopropyl-1-methyl-4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 1-methyl-2-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD18838665
• PubChem SID: 164327593
• PubChem CID: 54592646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5920764
• LogD (pH = 7.4): 0.06848178
• Log P: 0.8160476
• Molar Refractivity: 53.5749 cm^3
• Polarizability: 20.588594 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%