N-(2-acetyl-1-benzofuran-3-yl)-2-chloropropanamide

• ChemBase ID: 253869
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1(c(oc2c1cccc2)C(=O)C)NC(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1c(oc2c1cccc2)C(=O)C)Cl
• InChI: InChI=1S/C13H12ClNO3/c1-7(14)13(17)15-11-9-5-3-4-6-10(9)18-12(11)8(2)16/h3-7H,1-2H3,(H,15,17)
• InChIKey: RAVVZTNDELOMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-1-benzofuran-3-yl)-2-chloropropanamide
• IUPAC Traditional name: N-(2-acetyl-1-benzofuran-3-yl)-2-chloropropanamide
• Synonyms: 2-chloro-N-(2-acetyl-1-benzofuran-3-yl)propanamide

Database IDs

• MDL Number: MFCD13195796
• PubChem SID: 164309779
• PubChem CID: 45791356

CALCULATED PROPERTIES

• Acid pKa: 10.746344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.603834
• LogD (pH = 7.4): 2.6036503
• Log P: 2.6038363
• Molar Refractivity: 69.2895 cm^3
• Polarizability: 27.011433 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%