1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylcyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 269142
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1(nc2c([nH]1)cccc2)CC1(C(=O)O)CCC(CC1)C.Cl
• Canonical SMILES: CC1CCC(CC1)(Cc1nc2c([nH]1)cccc2)C(=O)O.Cl
• InChI: InChI=1S/C16H20N2O2.ClH/c1-11-6-8-16(9-7-11,15(19)20)10-14-17-12-4-2-3-5-13(12)18-14;/h2-5,11H,6-10H2,1H3,(H,17,18)(H,19,20);1H
• InChIKey: AKIFUPXFQJWWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylcyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylcyclohexane-1-carboxylic acid hydrochloride
• Synonyms: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylcyclohexane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16817504
• PubChem SID: 164325052
• PubChem CID: 50988194

CALCULATED PROPERTIES

• Acid pKa: 4.4801755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.298923
• LogD (pH = 7.4): 0.748942
• Log P: 2.4469414
• Molar Refractivity: 75.9274 cm^3
• Polarizability: 31.000828 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 3.636

Product Information

• Purity: 95%