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

• ChemBase ID: 259825
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c1(nc2c([nH]1)cccc2)C(N)C(CC)C.Cl.Cl
• Canonical SMILES: CCC(C(c1nc2c([nH]1)cccc2)N)C.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-3-8(2)11(13)12-14-9-6-4-5-7-10(9)15-12;;/h4-8,11H,3,13H2,1-2H3,(H,14,15);2*1H
• InChIKey: LOYFVLXALVSJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197044
• PubChem SID: 164315735
• PubChem CID: 42917436

CALCULATED PROPERTIES

• Acid pKa: 11.405155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.34385532
• LogD (pH = 7.4): 1.2555639
• Log P: 2.359267
• Molar Refractivity: 60.8594 cm^3
• Polarizability: 25.449022 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%