methyl 3-[(phenoxycarbonyl)amino]benzoate

• ChemBase ID: 253812
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1)Oc1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C15H13NO4/c1-19-14(17)11-6-5-7-12(10-11)16-15(18)20-13-8-3-2-4-9-13/h2-10H,1H3,(H,16,18)
• InChIKey: ZHUIJFCCDRKMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(phenoxycarbonyl)amino]benzoate
• IUPAC Traditional name: methyl 3-[(phenoxycarbonyl)amino]benzoate
• Synonyms: methyl 3-[(phenoxycarbonyl)amino]benzoate

Database IDs

• MDL Number: MFCD09396669
• PubChem SID: 164309722
• PubChem CID: 17480850

CALCULATED PROPERTIES

• Acid pKa: 12.685321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4916828
• LogD (pH = 7.4): 3.4916806
• Log P: 3.4916828
• Molar Refractivity: 74.3475 cm^3
• Polarizability: 28.059605 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%