ethyl N-{2-[(ethoxycarbonyl)amino]phenyl}carbamate

• ChemBase ID: 813492
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: N(C(=O)OCC)c1c(cccc1)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1ccccc1NC(=O)OCC
• InChI: InChI=1S/C12H16N2O4/c1-3-17-11(15)13-9-7-5-6-8-10(9)14-12(16)18-4-2/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: XRVGYXSUXNKZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{2-[(ethoxycarbonyl)amino]phenyl}carbamate
• IUPAC Traditional name: ethyl N-{2-[(ethoxycarbonyl)amino]phenyl}carbamate
• Synonyms: ETHYL 2-[(ETHOXYCARBONYL)AMINO]PHENYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.149082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4008646
• LogD (pH = 7.4): 2.4008574
• Log P: 2.4008648
• Molar Refractivity: 68.5284 cm^3
• Polarizability: 25.207855 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%