(5-amino-1-cyclohexyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 31454
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: c1(nc2c(n1C1CCCCC1)ccc(c2)N)CO
• Canonical SMILES: OCc1nc2c(n1C1CCCCC1)ccc(c2)N
• InChI: InChI=1S/C14H19N3O/c15-10-6-7-13-12(8-10)16-14(9-18)17(13)11-4-2-1-3-5-11/h6-8,11,18H,1-5,9,15H2
• InChIKey: LNXBDHBMFQHJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1-cyclohexyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-amino-1-cyclohexyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-Amino-1-cyclohexyl-1H-benzoimidazol-2-yl)-methanol

Database IDs

• MDL Number: MFCD11053203
• PubChem SID: 160994761
• PubChem CID: 28434379

CALCULATED PROPERTIES

• Acid pKa: 13.991474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.131971
• LogD (pH = 7.4): 1.7395941
• Log P: 1.7593414
• Molar Refractivity: 71.7227 cm^3
• Polarizability: 28.48449 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false