3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 11581
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: n1(c(nc2c1cccc2)CC)CC(C(=O)O)C.Cl
• Canonical SMILES: CCc1nc2c(n1CC(C(=O)O)C)cccc2.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13(16)17;/h4-7,9H,3,8H2,1-2H3,(H,16,17);1H
• InChIKey: BFZJWLVVXCJRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-ethyl-1,3-benzodiazol-1-yl)-2-methylpropanoic acid hydrochloride
• Synonyms: 3-(2-Ethyl-benzoimidazol-1-yl)-2-methyl-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06800655
• PubChem SID: 160974888
• PubChem CID: 9549437

CALCULATED PROPERTIES

• Acid pKa: 4.55331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1859952
• LogD (pH = 7.4): -0.013959941
• Log P: 1.2313921
• Molar Refractivity: 64.2913 cm^3
• Polarizability: 26.121593 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false