sodium 4-{[(6-methoxypyridazin-3-yl)azanidyl]sulfonyl}aniline

• ChemBase ID: 54826
• Molecular Formular: C11H11N4NaO3S
• Molecular Mass: 302.28481
• Monoisotopic Mass: 302.04495551
• SMILES: S(=O)(=O)([N-]c1nnc(OC)cc1)c1ccc(N)cc1.[Na+]
• Canonical SMILES: COc1ccc(nn1)[N-]S(=O)(=O)c1ccc(cc1)N.[Na+]
• InChI: InChI=1S/C11H11N4O3S.Na/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9;/h2-7H,12H2,1H3;/q-1;+1
• InChIKey: UMKFIJKKXUZOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[(6-methoxypyridazin-3-yl)azanidyl]sulfonyl}aniline
• IUPAC Traditional name: sodium 4-[(6-methoxypyridazin-3-yl)azanidylsulfonyl]aniline
• Synonyms: Sodium 4-amino-N-(6-methoxypyridazin-3-yl)-benzenesulfonamide

Database IDs

• CAS Number: 2577-32-4
• MDL Number: MFCD01750262
• PubChem SID: 162059589
• PubChem CID: 12790147

CALCULATED PROPERTIES

• Acid pKa: 6.8447905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4486758
• LogD (pH = 7.4): -0.047052328
• Log P: 0.46578658
• Molar Refractivity: 71.5872 cm^3
• Polarizability: 26.868721 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false