methyl 2-(2H5)ethoxy-1H-1,3-benzodiazole-4-carboxylate

• ChemBase ID: 168304
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1cc(c2c(c1)[nH]c(n2)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c([nH]1)cccc2C(=O)OC
• InChI: InChI=1S/C11H12N2O3/c1-3-16-11-12-8-6-4-5-7(9(8)13-11)10(14)15-2/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: MOPLKVMMSFGZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(^2H₅)ethoxy-1H-1,3-benzodiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-(^2H₅)ethoxy-1H-1,3-benzodiazole-4-carboxylate
• Synonyms: Methyl 2-Ethoxybenzimidazole-7-carboxylate-d5; 2-Ethoxy-3H-benzimidazole-4-carboxylic Acid Methyl Ester-d5

Database IDs

• PubChem SID: 162262436
• PubChem CID: 46781520

CALCULATED PROPERTIES

• Acid pKa: 7.6348376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1435006
• LogD (pH = 7.4): 1.9770048
• Log P: 2.1463675
• Molar Refractivity: 57.6789 cm^3
• Polarizability: 23.440273 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate

DETAILS

Toronto Research Chemicals - E890467

An intermediate in the preparation of labelled Candesartan.

REFERENCES

• Kubo, K., et al.: J. Med. Chem., 36, 2182 (1993)