sodium 2-hydroxy-3-[2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-5-nitrobenzene-1-sulfonate

• ChemBase ID: 103688
• Molecular Formular: C16H12N5NaO7S
• Molecular Mass: 441.35055
• Monoisotopic Mass: 441.03551303
• SMILES: [Na+].Cc1nn(c(O)c1/N=N/c1c(O)c(cc(c1)[N+](=O)[O-])S(=O)(=O)[O-])c1ccccc1
• Canonical SMILES: Cc1nn(c(c1/N=N/c1cc(cc(c1O)S(=O)(=O)[O-])[N+](=O)[O-])O)c1ccccc1.[Na+]
• InChI: InChI=1S/C16H13N5O7S.Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;/h2-8,22-23H,1H3,(H,26,27,28);/q;+1/p-1
• InChIKey: UMHYTPXTLFQDFU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3-[2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-5-nitrobenzene-1-sulfonate
• IUPAC Traditional name: potassium 2-hydroxy-3-[2-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)diazen-1-yl]-5-nitrobenzenesulfonate
• Synonyms: Chromate(3-), bis[3-[(4,4-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulfonato(3-)]-, disodium hydrogen; C.I. 18745; ACID ORANGE 74

Database IDs

• CAS Number: 10127-27-2
• EC Number: 233-357-8
• PubChem SID: 162103269
• PubChem CID: 53393440

CALCULATED PROPERTIES

• Acid pKa: -2.9580276
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 0.9802648
• LogD (pH = 7.4): -0.31207654
• Log P: 1.5472816
• Molar Refractivity: 103.3708 cm^3
• Polarizability: 38.19237 Å^3
• Polar Surface Area: 186.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~50%

DETAILS

MP Biomedicals - 02152605

C.I. 18745
Dye content: ~ 50%