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

• ChemBase ID: 14574
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: n1(c2c(nc1CC)cccc2)CCC(=O)O.Cl
• Canonical SMILES: CCc1nc2c(n1CCC(=O)O)cccc2.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c1-2-11-13-9-5-3-4-6-10(9)14(11)8-7-12(15)16;/h3-6H,2,7-8H2,1H3,(H,15,16);1H
• InChIKey: KUPWRBLAMPWRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-ethyl-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(2-ethyl-1H-benzo[d]imidazol-1-yl)propanoic acid hydrochloride; 3-(2-Ethyl-benzoimidazol-1-yl)-propionic acid hydrochloride

Database IDs

• CAS Number: 637322-36-2
• MDL Number: MFCD05884967
• PubChem SID: 160977881
• PubChem CID: 9549440

CALCULATED PROPERTIES

• Acid pKa: 4.5381346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6340742
• LogD (pH = 7.4): -0.5648026
• Log P: 0.6811312
• Molar Refractivity: 59.7168 cm^3
• Polarizability: 24.278524 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

Product Information

• Salt Data: HCl