ethyl N-[(4-methoxyphenyl)methyl]carbamate

• ChemBase ID: 57950
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(NCc1ccc(cc1)OC)OCC
• Canonical SMILES: CCOC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C11H15NO3/c1-3-15-11(13)12-8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,12,13)
• InChIKey: MCQWOCBABOZJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(4-methoxyphenyl)methyl]carbamate
• IUPAC Traditional name: ethyl N-[(4-methoxyphenyl)methyl]carbamate
• Synonyms: Ethyl (4-methoxybenzyl)carbamate

Database IDs

• MDL Number: MFCD03392918
• PubChem SID: 162062713
• PubChem CID: 897936

CALCULATED PROPERTIES

• Acid pKa: 14.403287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7362887
• LogD (pH = 7.4): 1.7362887
• Log P: 1.7362887
• Molar Refractivity: 56.8106 cm^3
• Polarizability: 22.118137 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false