N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide

• ChemBase ID: 16674
• Molecular Formular: C12H12ClNO4
• Molecular Mass: 269.68098
• Monoisotopic Mass: 269.04548555
• SMILES: c12c(cc(c(c1)NC(=O)CCl)C(=O)C)OCCO2
• Canonical SMILES: ClCC(=O)Nc1cc2OCCOc2cc1C(=O)C
• InChI: InChI=1S/C12H12ClNO4/c1-7(15)8-4-10-11(18-3-2-17-10)5-9(8)14-12(16)6-13/h4-5H,2-3,6H2,1H3,(H,14,16)
• InChIKey: MTJGBADPPUJZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-chloroacetamide
• Synonyms: N-(7-Acetyl-2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03196338
• PubChem SID: 160979981
• PubChem CID: 3282854

CALCULATED PROPERTIES

• Acid pKa: 12.300626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.46908
• LogD (pH = 7.4): 1.4690748
• Log P: 1.4690801
• Molar Refractivity: 67.0344 cm^3
• Polarizability: 25.194807 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false