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

• ChemBase ID: 30475
• Molecular Formular: C11H15Cl2N3O2
• Molecular Mass: 292.1617
• Monoisotopic Mass: 291.0541321
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H13N3O2.2ClH/c1-14-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16;;/h2-3,6H,4-5,12H2,1H3,(H,15,16);2*1H
• InChIKey: DBKZWPOQCWUPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05625066
• PubChem SID: 160993782
• PubChem CID: 46736410

CALCULATED PROPERTIES

• Acid pKa: 4.4404006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97772574
• LogD (pH = 7.4): -1.6788765
• Log P: -1.0323669
• Molar Refractivity: 59.8996 cm^3
• Polarizability: 23.56979 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false