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

• ChemBase ID: 113675
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)O
• Canonical SMILES: CCc1nc2c(n1CCC(=O)O)cccc2
• InChI: InChI=1S/C12H14N2O2/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)
• InChIKey: UJFYGDSZLPZQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 637322-36-2
• MDL Number: MFCD03848163
• PubChem SID: 162098957
• PubChem CID: 935815

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

Physical Property

• Partition Coefficient: 2.078
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%; 95+%