2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

• ChemBase ID: 35696
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc2c(c1)OCCO2)Br
• InChI: InChI=1S/C12H14BrNO3/c1-2-9(13)12(15)14-8-3-4-10-11(7-8)17-6-5-16-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)
• InChIKey: MXNRUCDLYCHLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
• Synonyms: 2-Bromo-N-2,3-dihydro-1,4-benzodioxin-6-ylbutanamide

Database IDs

• MDL Number: MFCD01994854
• PubChem SID: 160999003
• PubChem CID: 5153519

CALCULATED PROPERTIES

• Acid pKa: 13.6158695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5382144
• LogD (pH = 7.4): 2.5382142
• Log P: 2.5382144
• Molar Refractivity: 68.633 cm^3
• Polarizability: 26.002996 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