2-bromo-N-(5-chloro-2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 35731
• Molecular Formular: C11H13BrClNO3
• Molecular Mass: 322.58282
• Monoisotopic Mass: 320.97673296
• SMILES: c1(NC(=O)C(Br)C)cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)C(Br)C)Cl
• InChI: InChI=1S/C11H13BrClNO3/c1-6(12)11(15)14-8-4-7(13)9(16-2)5-10(8)17-3/h4-6H,1-3H3,(H,14,15)
• InChIKey: JWCTYFYKSHTYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
• Synonyms: 2-Bromo-N-(5-chloro-2,4-dimethoxyphenyl)-propanamide

Database IDs

• MDL Number: MFCD12027371
• PubChem SID: 160999038
• PubChem CID: 25219786

CALCULATED PROPERTIES

• Acid pKa: 12.133713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7912614
• LogD (pH = 7.4): 2.791254
• Log P: 2.7912617
• Molar Refractivity: 70.8828 cm^3
• Polarizability: 26.877012 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false