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

• ChemBase ID: 253849
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(NCCc1cc2c(OCCO2)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H16ClNO3/c1-9(14)13(16)15-5-4-10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)
• InChIKey: JWXPZXVMMYNTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09942128
• PubChem SID: 164309759
• PubChem CID: 24702921

CALCULATED PROPERTIES

• Acid pKa: 12.862452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8257626
• LogD (pH = 7.4): 1.8257613
• Log P: 1.8257626
• Molar Refractivity: 68.9347 cm^3
• Polarizability: 26.918861 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%