methyl N-(2-oxoethyl)-N-phenylcarbamate

• ChemBase ID: 277834
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(N(c1ccccc1)CC=O)OC
• Canonical SMILES: COC(=O)N(c1ccccc1)CC=O
• InChI: InChI=1S/C10H11NO3/c1-14-10(13)11(7-8-12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: SCSKNEDGGQVGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-oxoethyl)-N-phenylcarbamate
• IUPAC Traditional name: methyl N-(2-oxoethyl)-N-phenylcarbamate
• Synonyms: methyl N-(2-oxoethyl)-N-phenylcarbamate

Database IDs

• MDL Number: MFCD08692725
• PubChem SID: 164333744
• PubChem CID: 11435472

CALCULATED PROPERTIES

• Acid pKa: 14.044281
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0136805
• LogD (pH = 7.4): 1.0136803
• Log P: 1.0136805
• Molar Refractivity: 50.8197 cm^3
• Polarizability: 19.674295 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%