ethyl N-{[(ethoxycarbonyl)amino]methyl}carbamate

• ChemBase ID: 301846
• Molecular Formular: C7H14N2O4
• Molecular Mass: 190.19706
• Monoisotopic Mass: 190.09535694
• SMILES: CCOC(=O)NCNC(=O)OCC
• Canonical SMILES: CCOC(=O)NCNC(=O)OCC
• InChI: InChI=1S/C7H14N2O4/c1-3-12-6(10)8-5-9-7(11)13-4-2/h3-5H2,1-2H3,(H,8,10)(H,9,11)
• InChIKey: QSPOJWMZYOMAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[(ethoxycarbonyl)amino]methyl}carbamate
• IUPAC Traditional name: ethyl N-{[(ethoxycarbonyl)amino]methyl}carbamate
• Synonyms: Methylene diurethane; 亚甲基二氨基甲酸乙酯

Database IDs

• CAS Number: 3693-53-6
• EC Number: 223-011-4
• MDL Number: MFCD00015147
• Beilstein Number: 1812852

CALCULATED PROPERTIES

• Acid pKa: 13.337398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27754965
• LogD (pH = 7.4): 0.2775492
• Log P: 0.27754965
• Molar Refractivity: 44.3101 cm^3
• Polarizability: 17.581894 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C

Safety Information

• RTECS: FC2200000
• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Behaves in cycloaddition reactions as the reactive azadienophile methylene urethane: Angew. Chem., 74, 866 (1962); Chem. Ind. (London), 1422 (1964):