1-cyclohexyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 66038
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(cnc2c1cccn2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1cnc2c1cccn2
• InChI: InChI=1S/C12H15N3/c1-2-5-10(6-3-1)15-9-14-12-11(15)7-4-8-13-12/h4,7-10H,1-3,5-6H2
• InChIKey: VYYBQUGTAYYVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 1-cyclohexylimidazo[4,5-b]pyridine
• Synonyms: 1-Cyclohexyl-1H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD22126109
• PubChem SID: 162031777
• PubChem CID: 19964699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3872778
• LogD (pH = 7.4): 2.389751
• Log P: 2.3897827
• Molar Refractivity: 60.2953 cm^3
• Polarizability: 23.343235 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 164 °C; 161-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%