4-(5-amino-1H-1,3-benzodiazol-2-yl)butan-2-ol dihydrochloride

• ChemBase ID: 124158
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: n1c([nH]c2c1cc(N)cc2)CCC(O)C.Cl.Cl
• Canonical SMILES: CC(CCc1nc2c([nH]1)ccc(c2)N)O.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-7(15)2-5-11-13-9-4-3-8(12)6-10(9)14-11;;/h3-4,6-7,15H,2,5,12H2,1H3,(H,13,14);2*1H
• InChIKey: MHMWIKFJJIDMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-1,3-benzodiazol-2-yl)butan-2-ol dihydrochloride
• IUPAC Traditional name: 4-(5-amino-1H-1,3-benzodiazol-2-yl)butan-2-ol dihydrochloride
• Synonyms: 4-(5-amino-1H-benzo[d]imidazol-2-yl)butan-2-ol dihydrochloride

Database IDs

• PubChem SID: 162218511
• PubChem CID: 45156250

CALCULATED PROPERTIES

• Acid pKa: 13.478605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6804504
• LogD (pH = 7.4): 0.25788617
• Log P: 0.6786437
• Molar Refractivity: 59.685 cm^3
• Polarizability: 23.688665 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl