N-(2H-1,3-benzodioxol-5-yl)-2-bromobutanamide

• ChemBase ID: 35575
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc2c(c1)OCO2)Br
• InChI: InChI=1S/C11H12BrNO3/c1-2-8(12)11(14)13-7-3-4-9-10(5-7)16-6-15-9/h3-5,8H,2,6H2,1H3,(H,13,14)
• InChIKey: GZQVKDBFMPWKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-bromobutanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-bromobutanamide
• Synonyms: N-1,3-Benzodioxol-5-yl-2-bromobutanamide

Database IDs

• MDL Number: MFCD02939929
• PubChem SID: 160998882
• PubChem CID: 5171093

CALCULATED PROPERTIES

• Acid pKa: 13.549182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6483154
• LogD (pH = 7.4): 2.648315
• Log P: 2.6483154
• Molar Refractivity: 63.4425 cm^3
• Polarizability: 24.191399 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false