ethyl 1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 76007
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1cn(c2c1cc(cc2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)8-4-5-10-9(6-8)12-7-13(10)2/h4-7H,3H2,1-2H3
• InChIKey: MQBXKIFEKNCNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-1,3-benzodiazole-5-carboxylate
• Synonyms: ethyl 1-methyl-1H-benzimidazole-5-carboxylate; Ethyl 1-methyl-1H-benzimidazole-5-carboxylate 97%

Database IDs

• CAS Number: 53484-19-8
• MDL Number: MFCD04501518
• PubChem SID: 162040925
• PubChem CID: 965320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8116251
• LogD (pH = 7.4): 1.8430452
• Log P: 1.843465
• Molar Refractivity: 56.6391 cm^3
• Polarizability: 22.668743 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%