2-bromo-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase ID: 35715
• Molecular Formular: C10H11BrClNO2
• Molecular Mass: 292.55684
• Monoisotopic Mass: 290.96616828
• SMILES: N(C(=O)C(Br)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Br)C)Cl
• InChI: InChI=1S/C10H11BrClNO2/c1-6(11)10(14)13-8-5-7(12)3-4-9(8)15-2/h3-6H,1-2H3,(H,13,14)
• InChIKey: FVGXKHAYCWEYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(5-chloro-2-methoxyphenyl)propanamide
• Synonyms: 2-Bromo-N-(5-chloro-2-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD12027358
• PubChem SID: 160999022
• PubChem CID: 25219773

CALCULATED PROPERTIES

• Acid pKa: 11.867983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9489326
• LogD (pH = 7.4): 2.9489188
• Log P: 2.948933
• Molar Refractivity: 64.4196 cm^3
• Polarizability: 24.293802 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false