propyl 4-(2-bromoacetamido)benzoate

• ChemBase ID: 32240
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: C(=O)(c1ccc(NC(=O)CBr)cc1)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)CBr
• InChI: InChI=1S/C12H14BrNO3/c1-2-7-17-12(16)9-3-5-10(6-4-9)14-11(15)8-13/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: MXGBMQGAFWKRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-(2-bromoacetamido)benzoate
• IUPAC Traditional name: propyl 4-(2-bromoacetamido)benzoate
• Synonyms: Propyl 4-[(2-bromoacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD02974381
• PubChem SID: 160995547
• PubChem CID: 3415830

CALCULATED PROPERTIES

• Acid pKa: 12.96926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8166025
• LogD (pH = 7.4): 2.8166015
• Log P: 2.8166025
• Molar Refractivity: 69.9556 cm^3
• Polarizability: 26.10278 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false