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

• ChemBase ID: 253848
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(NC(c1cc2c(OCCO2)cc1)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C13H16ClNO3/c1-8(14)13(16)15-9(2)10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)
• InChIKey: MBSXVKJHRIBPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12496832
• PubChem SID: 164309758
• PubChem CID: 43424722

CALCULATED PROPERTIES

• Acid pKa: 11.580237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9536761
• LogD (pH = 7.4): 1.9536511
• Log P: 1.9536765
• Molar Refractivity: 68.5985 cm^3
• Polarizability: 26.916515 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%