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

• ChemBase ID: 229136
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: JTVPWPDLKUQDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: (1H-Benzoimidazol-2-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 14741-71-0
• MDL Number: MFCD00624872
• PubChem SID: 164285046
• PubChem CID: 308071

CALCULATED PROPERTIES

• Acid pKa: 10.5993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6188698
• LogD (pH = 7.4): 1.7748138
• Log P: 1.7774992
• Molar Refractivity: 55.271 cm^3
• Polarizability: 22.771763 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%