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

• ChemBase ID: 31554
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)O)C.Cl
• Canonical SMILES: CCc1nc2c(n1C(C(=O)O)C)cccc2.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c1-3-11-13-9-6-4-5-7-10(9)14(11)8(2)12(15)16;/h4-8H,3H2,1-2H3,(H,15,16);1H
• InChIKey: XNABJDSDJRCHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09901771
• PubChem SID: 160994861
• PubChem CID: 24271806

CALCULATED PROPERTIES

• Acid pKa: 4.1535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82427305
• LogD (pH = 7.4): -0.37636793
• Log P: 0.89541006
• Molar Refractivity: 59.5113 cm^3
• Polarizability: 24.27802 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false