N-{[(2-bromophenyl)carbamoyl]methyl}-2-chloroacetamide

• ChemBase ID: 251595
• Molecular Formular: C10H10BrClN2O2
• Molecular Mass: 305.5556
• Monoisotopic Mass: 303.96141725
• SMILES: N(C(=O)CNC(=O)CCl)c1c(Br)cccc1
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C10H10BrClN2O2/c11-7-3-1-2-4-8(7)14-10(16)6-13-9(15)5-12/h1-4H,5-6H2,(H,13,15)(H,14,16)
• InChIKey: DXGOKDOZJCNWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2-bromophenyl)carbamoyl]methyl}-2-chloroacetamide
• IUPAC Traditional name: N-{[(2-bromophenyl)carbamoyl]methyl}-2-chloroacetamide
• Synonyms: N-{2-[(2-bromophenyl)amino]-2-oxoethyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD09040350
• PubChem SID: 164307505
• PubChem CID: 16226915

CALCULATED PROPERTIES

• Acid pKa: 9.468741
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.411728
• LogD (pH = 7.4): 1.4085002
• Log P: 1.4117694
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 24.93841 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%