2-chloro-N-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

• ChemBase ID: 252372
• Molecular Formular: C11H11Cl2NO3
• Molecular Mass: 276.11594
• Monoisotopic Mass: 275.01159858
• SMILES: c1(cc2c(cc1Cl)OCCCO2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2OCCCOc2cc1Cl
• InChI: InChI=1S/C11H11Cl2NO3/c12-6-11(15)14-8-5-10-9(4-7(8)13)16-2-1-3-17-10/h4-5H,1-3,6H2,(H,14,15)
• InChIKey: JGDWWKNQQXJVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• Synonyms: 2-chloro-N-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

Database IDs

• MDL Number: MFCD09388780
• PubChem SID: 164308282
• PubChem CID: 16227188

CALCULATED PROPERTIES

• Acid pKa: 12.2483835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9254369
• LogD (pH = 7.4): 1.9254311
• Log P: 1.925437
• Molar Refractivity: 66.3018 cm^3
• Polarizability: 25.20374 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%