ethyl 6-sulfamoylpyridine-3-carboxylate

• ChemBase ID: 244464
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(c1ncc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(nc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O4S/c1-2-14-8(11)6-3-4-7(10-5-6)15(9,12)13/h3-5H,2H2,1H3,(H2,9,12,13)
• InChIKey: QPNSQLKKTSSBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-sulfamoylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-sulfamoylpyridine-3-carboxylate
• Synonyms: ethyl 6-sulfamoylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD16093786
• PubChem SID: 164300374
• PubChem CID: 61729001

CALCULATED PROPERTIES

• Acid pKa: 8.561753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.316013
• LogD (pH = 7.4): 0.290807
• Log P: 0.31634662
• Molar Refractivity: 53.1464 cm^3
• Polarizability: 21.120281 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.438

Product Information

• Purity: 95%