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

• ChemBase ID: 23912
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: c12c(cc(cc2)N)ncn1CCCCO.Cl.Cl
• Canonical SMILES: OCCCCn1cnc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c12-9-3-4-11-10(7-9)13-8-14(11)5-1-2-6-15;;/h3-4,7-8,15H,1-2,5-6,12H2;2*1H
• InChIKey: WYFLVYBJQFAFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-1,3-benzodiazol-1-yl)butan-1-ol dihydrochloride
• IUPAC Traditional name: 4-(5-amino-1,3-benzodiazol-1-yl)butan-1-ol dihydrochloride
• Synonyms: 4-(5-Amino-benzoimidazol-1-yl)-butan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD01596249
• PubChem SID: 160987219
• PubChem CID: 17385575

CALCULATED PROPERTIES

• Acid pKa: 15.972023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3319785
• LogD (pH = 7.4): 0.38333195
• Log P: 0.5414745
• Molar Refractivity: 60.3679 cm^3
• Polarizability: 23.687792 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false