3-(2-bromoacetamido)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 32363
• Molecular Formular: C12H15BrN2O3
• Molecular Mass: 315.1631
• Monoisotopic Mass: 314.02660435
• SMILES: C(=O)(c1cc(NC(=O)CBr)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C12H15BrN2O3/c1-18-6-5-14-12(17)9-3-2-4-10(7-9)15-11(16)8-13/h2-4,7H,5-6,8H2,1H3,(H,14,17)(H,15,16)
• InChIKey: NKONSKCSJUSZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-(2-methoxyethyl)-benzamide

Database IDs

• MDL Number: MFCD12026639
• PubChem SID: 160995670
• PubChem CID: 46736684

CALCULATED PROPERTIES

• Acid pKa: 13.313103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.961136
• LogD (pH = 7.4): 0.9611356
• Log P: 0.9611361
• Molar Refractivity: 73.6763 cm^3
• Polarizability: 27.100018 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false