methyl 2-ethoxy-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 168303
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1cc(c2c(c1)nc([nH]2)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c([nH]1)c(ccc2)C(=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-ethoxy-1H-1,3-benzodiazole-7-carboxylate; methyl 2-ethoxy-1H-1,3-benzodiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-ethoxy-3H-1,3-benzodiazole-4-carboxylate; methyl 2-ethoxy-1H-1,3-benzodiazole-4-carboxylate
• Synonyms: Methyl 2-Ethoxybenzimidazole-7-carboxylate; 2-Ethoxy-1H-benzimidazole-4-carboxylic Acid Methyl Ester; 2-Ethoxy-3H-benzimidazole-4-carboxylic Acid Methyl Ester; 2-Ethoxybenzimidazole-4-carboxylic acid methyl ester; Methyl 2-ethoxybenzimidazole-4-carboxylate; methyl 2-ethoxybenzimidazole-7-carboxylate; 2-甲氧基苯并咪唑-4-羧酸甲酯

Database IDs

• CAS Number: 150058-27-8
• MDL Number: MFCD20527216
• PubChem SID: 162262435
• PubChem CID: 15654707

CALCULATED PROPERTIES

• Acid pKa: 7.383373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1412985
• LogD (pH = 7.4): 1.8889881
• Log P: 2.1463675
• Molar Refractivity: 57.6789 cm^3
• Polarizability: 23.438738 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Dark Reddish Orange Solid
• Melting Point: 130-135°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - E890465

An intermediate in the preparation of labelled Candesartan.

REFERENCES

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