2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 235239
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: c1(N(C(=O)CCl)CCC#N)cc2c(OCCO2)cc1
• Canonical SMILES: N#CCCN(c1ccc2c(c1)OCCO2)C(=O)CCl
• InChI: InChI=1S/C13H13ClN2O3/c14-9-13(17)16(5-1-4-15)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,1,5-7,9H2
• InChIKey: GLDJSVHDOXCYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340076
• PubChem SID: 164291149
• PubChem CID: 5100616

CALCULATED PROPERTIES

• Acid pKa: 16.782934
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8984435
• LogD (pH = 7.4): 0.8984435
• Log P: 0.8984435
• Molar Refractivity: 69.5108 cm^3
• Polarizability: 26.796293 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%