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

• ChemBase ID: 266331
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1c([nH]c2c1cc(N)cc2)C1CCC1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C1CCC1.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c12-8-4-5-9-10(6-8)14-11(13-9)7-2-1-3-7;;/h4-7H,1-3,12H2,(H,13,14);2*1H
• InChIKey: AQJLRKPWCPLXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209650
• PubChem SID: 164322241
• PubChem CID: 47002672

CALCULATED PROPERTIES

• Acid pKa: 13.351814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44093618
• LogD (pH = 7.4): 1.4287623
• Log P: 1.7780076
• Molar Refractivity: 56.1098 cm^3
• Polarizability: 22.363716 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 321 - 323°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%