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

• ChemBase ID: 262252
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c2c([nH]c1CCCC)ccc(c2)N.Cl.Cl
• Canonical SMILES: CCCCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-2-3-4-11-13-9-6-5-8(12)7-10(9)14-11;;/h5-7H,2-4,12H2,1H3,(H,13,14);2*1H
• InChIKey: VHCNSYJJLKZADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913107
• PubChem SID: 164318162
• PubChem CID: 45792008

CALCULATED PROPERTIES

• Acid pKa: 13.500626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78123564
• LogD (pH = 7.4): 1.7107539
• Log P: 2.143316
• Molar Refractivity: 57.9385 cm^3
• Polarizability: 23.105618 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 318 - 320°C
• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%