ethyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)acetate

• ChemBase ID: 803458
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: O(C(=O)Cc1[nH]c2c(n1)cc(cc2)OC)CC
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C12H14N2O3/c1-3-17-12(15)7-11-13-9-5-4-8(16-2)6-10(9)14-11/h4-6H,3,7H2,1-2H3,(H,13,14)
• InChIKey: FWZHEKIYOSUUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: ETHYL (5-METHOXY-1H-BENZIMIDAZOL-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 10.932459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2732471
• LogD (pH = 7.4): 1.6127701
• Log P: 1.6198279
• Molar Refractivity: 61.7342 cm^3
• Polarizability: 25.286356 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%