2-oxo-2-phenylethyl 2-aminobenzoate

• ChemBase ID: 41159
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(C(=O)OCC(=O)c2ccccc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1)COC(=O)c1ccccc1N
• InChI: InChI=1S/C15H13NO3/c16-13-9-5-4-8-12(13)15(18)19-10-14(17)11-6-2-1-3-7-11/h1-9H,10,16H2
• InChIKey: RLYWUFWEFSCIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 2-aminobenzoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 2-aminobenzoate
• Synonyms: 2-Oxo-2-phenylethyl 2-aminobenzenecarboxylate; 2-Amino-benzoic acid 2-oxo-2-phenyl-ethyl ester

Database IDs

• CAS Number: 130627-10-0
• MDL Number: MFCD00736387
• PubChem SID: 162045922
• PubChem CID: 3730030

CALCULATED PROPERTIES

• Acid pKa: 13.716638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.029868
• LogD (pH = 7.4): 3.0300171
• Log P: 3.0300193
• Molar Refractivity: 72.6854 cm^3
• Polarizability: 27.374773 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 123 °C; 119-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%