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

• ChemBase ID: 30639
• Molecular Formular: C12H17Cl2N3O2
• Molecular Mass: 306.18828
• Monoisotopic Mass: 305.06978216
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCCC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)CCCc1nc2c(n1C)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C12H15N3O2.2ClH/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);2*1H
• InChIKey: SUIWMHYNLFEJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506483
• PubChem SID: 160993946
• PubChem CID: 46736430

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false