4-amino-N-(6-ethoxypyridazin-3-yl)benzene-1-sulfonamide

• ChemBase ID: 156944
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: CCOc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: CCOc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)
• InChIKey: FFJIWWBSBCOKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(6-ethoxypyridazin-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: sulfaethoxypyr
• Synonyms: 4-Amino-N-(6-ethoxy-3-pyridazinyl)benzenesulfonamide; N-1-(6-Ethoxy-3-pyridazinyl)sulfanilamide; Sulfaethoxypyridazine; 4-氨基-N-(6-乙氧基-3-哒嗪基)苯磺酰胺; N1-(6-乙氧基-3-哒嗪基)磺胺; 磺胺乙氧哒嗪

Database IDs

• CAS Number: 963-14-4
• EC Number: 213-514-7
• MDL Number: MFCD00869228
• PubChem SID: 162251081
• PubChem CID: 13755

CALCULATED PROPERTIES

• Acid pKa: 6.84048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8053188
• LogD (pH = 7.4): 0.3076371
• Log P: 0.8225945
• Molar Refractivity: 77.1358 cm^3
• Polarizability: 28.973843 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C12H14N4O3S