2-hydroxy-5-(2-{4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid

• ChemBase ID: 54844
• Molecular Formular: C18H15N5O6S
• Molecular Mass: 429.4066
• Monoisotopic Mass: 429.07430423
• SMILES: c1(c(cc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)OC)C(=O)O)O
• Canonical SMILES: COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C18H15N5O6S/c1-29-17-9-8-16(21-22-17)23-30(27,28)13-5-2-11(3-6-13)19-20-12-4-7-15(24)14(10-12)18(25)26/h2-10,24H,1H3,(H,21,23)(H,25,26)
• InChIKey: YFUATOCFMCWUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(2-{4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(2-{4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid
• Synonyms: 2-Hydroxy-5-[(4-{[(6-methoxy-3-pyridazinyl)amino]-sulfonyl}phenyl)diazenyl]benzoic acid

Database IDs

• CAS Number: 22933-72-8
• MDL Number: MFCD00864769
• PubChem SID: 162059607
• PubChem CID: 20055505

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 1.3788021
• LogD (pH = 7.4): -0.5240524
• Log P: 3.7046237
• Molar Refractivity: 111.2429 cm^3
• Polarizability: 40.271225 Å^3
• Polar Surface Area: 163.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.2272987
• H Acceptors: 10

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false