methyl 2-[(phenoxycarbonyl)amino]benzoate

• ChemBase ID: 254209
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(NC(=O)Oc2ccccc2)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)Oc1ccccc1
• InChI: InChI=1S/C15H13NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,18)
• InChIKey: UWPAYCMISNVEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(phenoxycarbonyl)amino]benzoate
• IUPAC Traditional name: methyl 2-[(phenoxycarbonyl)amino]benzoate
• Synonyms: methyl 2-[(phenoxycarbonyl)amino]benzoate

Database IDs

• MDL Number: MFCD02216684
• PubChem SID: 164310119
• PubChem CID: 904034

CALCULATED PROPERTIES

• Acid pKa: 12.019248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4916825
• LogD (pH = 7.4): 3.4916728
• Log P: 3.4916828
• Molar Refractivity: 74.3475 cm^3
• Polarizability: 28.061821 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%