1-(1H-1,3-benzodiazol-2-yl)-3-methylbutan-1-amine hydrochloride

• ChemBase ID: 251163
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: c1(nc2c([nH]1)cccc2)C(CC(C)C)N.Cl
• Canonical SMILES: CC(CC(c1nc2c([nH]1)cccc2)N)C.Cl
• InChI: InChI=1S/C12H17N3.ClH/c1-8(2)7-9(13)12-14-10-5-3-4-6-11(10)15-12;/h3-6,8-9H,7,13H2,1-2H3,(H,14,15);1H
• InChIKey: ZXGYOQOVBUHUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-3-methylbutan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-3-methylbutan-1-amine hydrochloride
• Synonyms: 1-(1H-benzimidazol-2-yl)-3-methylbutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07841692
• PubChem SID: 164307073
• PubChem CID: 16277027

CALCULATED PROPERTIES

• Acid pKa: 11.411159
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3800605
• LogD (pH = 7.4): 1.2453188
• Log P: 2.2813132
• Molar Refractivity: 60.9364 cm^3
• Polarizability: 25.44904 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%
• Salt Data: HCl