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

• ChemBase ID: 246504
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c12cc(NC(=O)CCC)ccc1OCCO2
• Canonical SMILES: CCCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H15NO3/c1-2-3-12(14)13-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)
• InChIKey: NNMVFPRWBJDAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00248184
• PubChem SID: 164302414
• PubChem CID: 2872424

CALCULATED PROPERTIES

• Acid pKa: 14.30321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8691932
• LogD (pH = 7.4): 1.8691932
• Log P: 1.8691932
• Molar Refractivity: 61.1063 cm^3
• Polarizability: 23.209665 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%