2-tert-butyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 270027
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: c1(nc2c([nH]1)ccc(c2)N)C(C)(C)C.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;;/h4-6H,12H2,1-3H3,(H,13,14);2*1H
• InChIKey: OTIZGLXXFNHIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-tert-butyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-tert-butyl-1H-1,3-benzodiazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD17167194
• PubChem SID: 164325937
• PubChem CID: 50988285

CALCULATED PROPERTIES

• Acid pKa: 13.280147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0300988
• LogD (pH = 7.4): 2.0388806
• Log P: 2.3531792
• Molar Refractivity: 57.812 cm^3
• Polarizability: 23.105145 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%