1,3-diethyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-1,3-dicarboxylate

• ChemBase ID: 41868
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: n1(c(=O)n(c2c1cccc2)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1c2ccccc2n(c1=O)C(=O)OCC
• InChI: InChI=1S/C13H14N2O5/c1-3-19-12(17)14-9-7-5-6-8-10(9)15(11(14)16)13(18)20-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: IWMJHUHILXJBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 2-oxo-1,3-benzodiazole-1,3-dicarboxylate
• Synonyms: Diethyl 2-oxo-1H-1,3-benzimidazole-1,3(2H)-dicarboxylate

Database IDs

• CAS Number: 161468-57-1
• MDL Number: MFCD08056645
• PubChem SID: 162046631
• PubChem CID: 10107575

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3556042
• LogD (pH = 7.4): 2.3556042
• Log P: 2.3556042
• Molar Refractivity: 68.3094 cm^3
• Polarizability: 26.443731 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 126 °C; 123-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%