2-[5-(diethylsulfamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 238803
• Molecular Formular: C11H16N2O5S
• Molecular Mass: 288.32014
• Monoisotopic Mass: 288.07799262
• SMILES: S(=O)(=O)(c1cn(c(=O)cc1)CC(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(=O)n(c1)CC(=O)O)CC
• InChI: InChI=1S/C11H16N2O5S/c1-3-13(4-2)19(17,18)9-5-6-10(14)12(7-9)8-11(15)16/h5-7H,3-4,8H2,1-2H3,(H,15,16)
• InChIKey: PAGBNETUTYKLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(diethylsulfamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [5-(diethylsulfamoyl)-2-oxopyridin-1-yl]acetic acid
• Synonyms: [5-[(diethylamino)sulfonyl]-2-oxopyridin-1(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD06655178
• PubChem SID: 164294713
• PubChem CID: 3774070

CALCULATED PROPERTIES

• Acid pKa: 3.5408902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5622582
• LogD (pH = 7.4): -3.9726942
• Log P: -0.60992813
• Molar Refractivity: 70.3865 cm^3
• Polarizability: 26.974323 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 189°C
• Hydrophobicity(logP): 0.23

Product Information

• Purity: 95%