2-cyclohexyl-1H-1,3-benzodiazole

• ChemBase ID: 113169
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: n1c([nH]c2c1cccc2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H16N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
• InChIKey: ZUKYCLYMFNPDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-cyclohexyl-1H-1,3-benzodiazole
• Synonyms: 2-Cyclohexyl-1H-benzimidazole

Database IDs

• CAS Number: 36947-70-3
• MDL Number: MFCD00552892
• PubChem SID: 162098328
• PubChem CID: 37587

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.404271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.905757
• LogD (pH = 7.4): 3.4786458
• Log P: 3.4960709
• Molar Refractivity: 60.6114 cm^3
• Polarizability: 24.953747 Å^3
• Polar Surface Area: 28.68 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 3.297
• Hydrophobicity(logP): 3.955

Product Information

• Purity: 95%; 95+%