(5-amino-1-butyl-1H-1,3-benzodiazol-2-yl)methanol dihydrochloride

• ChemBase ID: 124260
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1c(n(c2c1cc(cc2)N)CCCC)CO.Cl.Cl
• Canonical SMILES: CCCCn1c(CO)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-2-3-6-15-11-5-4-9(13)7-10(11)14-12(15)8-16;;/h4-5,7,16H,2-3,6,8,13H2,1H3;2*1H
• InChIKey: XJMBLNIZSYEWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218613
• PubChem CID: 51051967

CALCULATED PROPERTIES

• Acid pKa: 13.994836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6379634
• LogD (pH = 7.4): 1.2629509
• Log P: 1.2839698
• Molar Refractivity: 64.5821 cm^3
• Polarizability: 25.529993 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl