N-{[5-(2-chloropropanoyl)furan-2-yl]methyl}acetamide

• ChemBase ID: 251915
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(C(=O)C(Cl)C)oc(cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(o1)C(=O)C(Cl)C
• InChI: InChI=1S/C10H12ClNO3/c1-6(11)10(14)9-4-3-8(15-9)5-12-7(2)13/h3-4,6H,5H2,1-2H3,(H,12,13)
• InChIKey: USJXRMSQAUJOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chloropropanoyl)furan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(2-chloropropanoyl)furan-2-yl]methyl}acetamide
• Synonyms: N-{[5-(2-chloropropanoyl)-2-furyl]methyl}acetamide

Database IDs

• MDL Number: MFCD07843129
• PubChem SID: 164307825
• PubChem CID: 16227044

CALCULATED PROPERTIES

• Acid pKa: 13.661992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56186414
• LogD (pH = 7.4): 0.56186396
• Log P: 0.5618642
• Molar Refractivity: 55.8935 cm^3
• Polarizability: 21.442852 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.207

Product Information

• Purity: 95%