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

• ChemBase ID: 35703
• Molecular Formular: C12H15BrClNO3
• Molecular Mass: 336.6094
• Monoisotopic Mass: 334.99238303
• SMILES: c1(NC(=O)C(Br)CC)cc(c(cc1OC)OC)Cl
• Canonical SMILES: CCC(C(=O)Nc1cc(Cl)c(cc1OC)OC)Br
• InChI: InChI=1S/C12H15BrClNO3/c1-4-7(13)12(16)15-9-5-8(14)10(17-2)6-11(9)18-3/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: UHOKWUICWIWYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027348
• PubChem SID: 160999010
• PubChem CID: 25219763

CALCULATED PROPERTIES

• Acid pKa: 12.125907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.313784
• LogD (pH = 7.4): 3.3137763
• Log P: 3.3137841
• Molar Refractivity: 75.4068 cm^3
• Polarizability: 28.68336 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false