sodium 4-[3-methyl-5-oxo-4-(2-phenyldiazen-1-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonate

• ChemBase ID: 108402
• Molecular Formular: C16H13N4NaO4S
• Molecular Mass: 380.35359
• Monoisotopic Mass: 380.0555202
• SMILES: [Na+].CC1=NN(C(=O)C1/N=N/c1ccccc1)c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: O=C1C(/N=N/c2ccccc2)C(=NN1c1ccc(cc1)S(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C16H14N4O4S.Na/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24;/h2-10,15H,1H3,(H,22,23,24);/q;+1/p-1
• InChIKey: UDTJJVCMRRCRDB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[3-methyl-5-oxo-4-(2-phenyldiazen-1-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-[3-methyl-5-oxo-4-(2-phenyldiazen-1-yl)-4H-pyrazol-1-yl]benzenesulfonate
• Synonyms: FLAVAZINE

Database IDs

• CAS Number: 6359-82-6
• PubChem SID: 162094141
• PubChem CID: 23675339

CALCULATED PROPERTIES

• Acid pKa: -2.5286474
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.42192012
• LogD (pH = 7.4): 0.42191553
• Log P: 0.7472645
• Molar Refractivity: 90.6554 cm^3
• Polarizability: 34.707283 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207225

MP Biomedicals Rare Chemical collection