Tartrazine solution - analytical standard, 0.50mg/ml in water , CAS No.1934-21-0

CAS: 1934-21-0 Cat. No.: F102097 Formula: C₁₆H₉N₄Na₃O₉S₂ Molecular Weight: 534.36 Beilstein Registry Number: 69850 EC Number: 217-699-5

GRADE & PURITY Analytical standard, 0.50mg/ml in water

Synonyms

InChI=1/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11 | Sugai Tartrazine | Tartrazine Lake Yellow N | Naphtocard Yellow O | Tartrazine Yellow | Hexacol Tartrazine | Mitsui Tartrazine | Thiophosphoryl chloride, 98% | Usacert Yellow No. 5 | Yell

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

InChI=1/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11 | Sugai Tartrazine | Tartrazine Lake Yellow N | Naphtocard Yellow O | Tartrazine Yellow | Hexacol Tartrazine | Mitsui Tartrazine | Thiophosphoryl chloride, 98% | Usacert Yellow No. 5 | Yell

Specifications & Purity

analytical standard, 0.50mg/ml in water

Storage

Protected from light,Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528772194
• Canonical Smiles: C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
• InChIKey: UJMBCXLDXJUMFB-UHFFFAOYSA-K
• 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;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• Isomeric SMILES: C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• WGK Germany: 1
• RTECS: UQ6400000
• Molecular Weight: 534.36
• Beilstein: 69850
• Reaxy-Rn: 9176931
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9176931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Pyrazolones Sulfonyls Organosulfonic acids Azo compounds Carboxylic acid salts Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Carboxylic acid salt - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic sodium salt - Hydrocarbon derivative - Organic salt - Carbonyl group - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• x_melt_point_char: 300°C
• Molecular Weight: 534.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 3
• Exact Mass: 533.95 Da
• Monoisotopic Mass: 533.95 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 949.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3