4-formyl-2-methoxyphenyl N-phenylcarbamate

• ChemBase ID: 25887
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)Nc1ccccc1
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H13NO4/c1-19-14-9-11(10-17)7-8-13(14)20-15(18)16-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,18)
• InChIKey: CSHKVIUVCDGJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl N-phenylcarbamate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl N-phenylcarbamate
• Synonyms: 4-Formyl-2-methoxyphenyl phenylcarbamate

Database IDs

• MDL Number: MFCD01593688
• PubChem SID: 160989194
• PubChem CID: 840268

CALCULATED PROPERTIES

• Acid pKa: 12.847124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.043037
• LogD (pH = 7.4): 3.0430353
• Log P: 3.043037
• Molar Refractivity: 75.3694 cm^3
• Polarizability: 28.053928 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false