benzyl N-(2-carbamoylethyl)carbamate

• ChemBase ID: 259077
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(OCc1ccccc1)NCCC(=O)N
• Canonical SMILES: O=C(NCCC(=O)N)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c12-10(14)6-7-13-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,12,14)(H,13,15)
• InChIKey: JSVDOBZAAAJMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-carbamoylethyl)carbamate
• IUPAC Traditional name: benzyl N-(2-carbamoylethyl)carbamate
• Synonyms: benzyl N-(2-carbamoylethyl)carbamate

Database IDs

• CAS Number: 886-64-6
• MDL Number: MFCD00270463
• PubChem SID: 164314987
• PubChem CID: 324693

CALCULATED PROPERTIES

• Acid pKa: 15.058499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4452054
• LogD (pH = 7.4): 0.44520542
• Log P: 0.44520542
• Molar Refractivity: 58.205 cm^3
• Polarizability: 22.6696 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%