methyl 2-[2-(4-bromophenyl)acetamido]acetate

• ChemBase ID: 60495
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: C(=O)(NCC(=O)OC)Cc1ccc(Br)cc1
• Canonical SMILES: COC(=O)CNC(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO3/c1-16-11(15)7-13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: ZPBBHEGFSSAGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-bromophenyl)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(4-bromophenyl)acetamido]acetate
• Synonyms: Methyl N-[(4-bromophenyl)acetyl]glycinate

Database IDs

• MDL Number: MFCD03614746
• PubChem SID: 162026236
• PubChem CID: 3273622

CALCULATED PROPERTIES

• Acid pKa: 11.586284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4203572
• LogD (pH = 7.4): 1.4203326
• Log P: 1.4203576
• Molar Refractivity: 62.561 cm^3
• Polarizability: 24.414309 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false