2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

• ChemBase ID: 244321
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: c12cc(C(NC(=O)CCl)C)ccc1OCCO2
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C12H14ClNO3/c1-8(14-12(15)7-13)9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)
• InChIKey: BSXDSGTXOJSUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06380314
• PubChem SID: 164300231
• PubChem CID: 4961768

CALCULATED PROPERTIES

• Acid pKa: 11.621024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3849119
• LogD (pH = 7.4): 1.3848891
• Log P: 1.3849123
• Molar Refractivity: 64.1046 cm^3
• Polarizability: 25.085808 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%