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

• ChemBase ID: 31168
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: n1c([nH]c2c1cc(cc2)CCC(=O)O)C.Cl
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)nc([nH]2)C.Cl
• InChI: InChI=1S/C11H12N2O2.ClH/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7;/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15);1H
• InChIKey: JTIIGIOLGBNWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506550
• PubChem SID: 160994475
• PubChem CID: 45361805

CALCULATED PROPERTIES

• Acid pKa: 4.4787216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02502445
• LogD (pH = 7.4): -1.0609698
• Log P: 0.017342163
• Molar Refractivity: 55.3178 cm^3
• Polarizability: 22.434544 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false