2-(4-bromophenyl)-2-oxoethyl 4-aminobenzoate

• ChemBase ID: 56208
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: C(=O)(c1ccc(cc1)N)OCC(=O)c1ccc(cc1)Br
• Canonical SMILES: Nc1ccc(cc1)C(=O)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H12BrNO3/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8H,9,17H2
• InChIKey: PSNLDGFHMAKHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-oxoethyl 4-aminobenzoate
• IUPAC Traditional name: 2-(4-bromophenyl)-2-oxoethyl 4-aminobenzoate
• Synonyms: 2-(4-Bromophenyl)-2-oxoethyl 4-aminobenzoate

Database IDs

• MDL Number: MFCD00502695
• PubChem SID: 162060971
• PubChem CID: 818204

CALCULATED PROPERTIES

• Acid pKa: 13.6754465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1482446
• LogD (pH = 7.4): 3.1487648
• Log P: 3.1487718
• Molar Refractivity: 80.3082 cm^3
• Polarizability: 30.17617 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false