ethyl 3-(1H-1,3-benzodiazol-2-yl)propanoate

• ChemBase ID: 115949
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H14N2O2/c1-2-16-12(15)8-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: JPJXAIMBLLYVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-1,3-benzodiazol-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-(1H-1,3-benzodiazol-2-yl)propanoate
• Synonyms: ethyl 3-(1H-benzimidazol-2-yl)propanoate; Procodazole-ethyl-ester

Database IDs

• CAS Number: 6315-23-7
• MDL Number: MFCD01191984
• PubChem SID: 162100713
• PubChem CID: 228135

CALCULATED PROPERTIES

• Acid pKa: 11.823344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4767864
• LogD (pH = 7.4): 1.7061398
• Log P: 1.7101334
• Molar Refractivity: 59.8202 cm^3
• Polarizability: 24.61602 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.78

Product Information

• Purity: 95%
• Application(s): Immunostimulant