trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[2-(4-sulfonatophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 129709
• Molecular Formular: C16H9N4Na3O9S2
• Molecular Mass: 534.36337
• Monoisotopic Mass: 533.95040273
• SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)/N=N/c1c(nn(c2ccc(cc2)S(=O)(=O)[O-])c1O)C(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccc(cc2)S(=O)(=O)[O-])c(nn1c1ccc(cc1)S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• InChIKey: YXHBBEQKMVAJOH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[2-(4-sulfonatophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[2-(4-sulfonatophenyl)diazen-1-yl]pyrazole-3-carboxylate
• Synonyms: Acid Yellow 23; C.I. 19140; Tartrazine; FD&C Yellow 5; Tartrazine; 酒石黄

Database IDs

• CAS Number: 1934-21-0
• EC Number: 217-699-5
• MDL Number: MFCD00148908
• Merck Index: 149072
• PubChem SID: 162223998
• PubChem CID: 6321403
• Chemspider ID: 10606981
• Unique Ingredient Identifier: I753WB2F1M
• Wikipedia Title: Tartrazine

CALCULATED PROPERTIES

• Acid pKa: -3.8776412
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): -4.3168387
• LogD (pH = 7.4): -6.4396973
• Log P: -1.7568946
• Molar Refractivity: 116.6958 cm^3
• Polarizability: 40.821728 Å^3
• Polar Surface Area: 217.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 42/43
• Safety Statements: 22-24-37-45
• TSCA Listed: 是
• GHS Pictograms: GHS08
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H334-H317
• GHS Precautionary statements: P285-P261-P280-P302+P352-P321-P501A