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

• ChemBase ID: 122631
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCc1nc2c(n1C)ccc(c2)N.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-15-10-6-5-8(13)7-9(10)14-11(15)3-2-4-12(16)17;/h5-7H,2-4,13H2,1H3,(H,16,17);1H
• InChIKey: SGFDVKHXVOYDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(5-amino-1-methyl-1,3-benzodiazol-2-yl)butanoic acid hydrochloride
• Synonyms: 4-(5-amino-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid hydrochloride

Database IDs

• PubChem SID: 162216984
• PubChem CID: 45370950

CALCULATED PROPERTIES

• Acid pKa: 4.3929133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5441041
• LogD (pH = 7.4): -1.2495711
• Log P: -0.5992807
• Molar Refractivity: 64.5006 cm^3
• Polarizability: 25.410246 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl