4-(5-amino-1H-1,3-benzodiazol-2-yl)butanoic acid dihydrochloride

• ChemBase ID: 16145
• Molecular Formular: C11H15Cl2N3O2
• Molecular Mass: 292.1617
• Monoisotopic Mass: 291.0541321
• SMILES: n1c([nH]c2c1cc(N)cc2)CCCC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H13N3O2.2ClH/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16;;/h4-6H,1-3,12H2,(H,13,14)(H,15,16);2*1H
• InChIKey: AEFTWVQPPQDSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-1,3-benzodiazol-2-yl)butanoic acid dihydrochloride
• IUPAC Traditional name: 4-(5-amino-1H-1,3-benzodiazol-2-yl)butanoic acid dihydrochloride
• Synonyms: 4-(5-Amino-1H-benzoimidazol-2-yl)-butyric acid dihydrochloride

Database IDs

• MDL Number: MFCD06067706
• PubChem SID: 160979452
• PubChem CID: 45075162

CALCULATED PROPERTIES

• Acid pKa: 4.325573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7895166
• LogD (pH = 7.4): -1.3939544
• Log P: -0.8331675
• Molar Refractivity: 59.6039 cm^3
• Polarizability: 23.649889 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false