2-cyclopropyl-1H-1,3-benzodiazol-6-amine hydrochloride

• ChemBase ID: 121329
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(nc2c([nH]1)cc(N)cc2)C1CC1.Cl
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C1CC1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-7-3-4-8-9(5-7)13-10(12-8)6-1-2-6;/h3-6H,1-2,11H2,(H,12,13);1H
• InChIKey: PSXPPWAZXMCDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1H-1,3-benzodiazol-6-amine hydrochloride
• IUPAC Traditional name: 2-cyclopropyl-3H-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 2-cyclopropyl-1H-benzo[d]imidazol-6-amine hydrochloride

Database IDs

• PubChem SID: 162215682
• PubChem CID: 71308107

CALCULATED PROPERTIES

• Acid pKa: 13.070011
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25834653
• LogD (pH = 7.4): 1.2422653
• Log P: 1.333439
• Molar Refractivity: 51.5088 cm^3
• Polarizability: 20.518229 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl