3-(1H-1,3-benzodiazol-2-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid hydrochloride

• ChemBase ID: 30030
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1(nc2c([nH]1)cccc2)C1C(C(C(=O)O)(CC1)C)(C)C.Cl
• Canonical SMILES: OC(=O)C1(C)CCC(C1(C)C)c1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C16H20N2O2.ClH/c1-15(2)10(8-9-16(15,3)14(19)20)13-17-11-6-4-5-7-12(11)18-13;/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20);1H
• InChIKey: VMSLGVJOEGNBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid hydrochloride
• Synonyms: 3-(1H-Benzoimidazol-2-yl)-1,2,2-trimethyl-cyclopentanecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11506413
• PubChem SID: 160993337
• PubChem CID: 46736368

CALCULATED PROPERTIES

• Acid pKa: 4.4873505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.275119
• LogD (pH = 7.4): 0.69568914
• Log P: 2.4406075
• Molar Refractivity: 75.775 cm^3
• Polarizability: 31.000654 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false