Methylthymol Blue Sodium Salt - AR , CAS No.1945-77-3

CAS: 1945-77-3 Cat. No.: M108748 Peso molecular: 844.74 Número EC: 217-743-3

GRADE & PURITY AR

Synonyms

Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4) | Methylthymol blue | Tetrasodium N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-is

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Glycine, N, N'-((1, 1-dioxido-3H-2, 1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3, 1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4) | Methylthymol blue | Tetrasodium N, N'-(3H-2, 1-benzoxathiol-3-ylidenebis((6-hydroxy-5-is

Especificaciones y pureza

AR

Condiciones de almacenamiento de almacenamiento

Desiccated, Room temperature

Enviado en

Normal

Grado

AR

Nombres e identificadores

• Pubchem Sid: 488184752
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184752
• Sonrisas canónicas: CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
• InChIKey: DIZZDZCUMBBRSG-UHFFFAOYSA-J
• INCHI: 1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4
• Isómeros SMILES: CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
• WGK Alemania: 3
• Peso molecular: 844.74
• Reaxy-Rn: 20580854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20580854&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Phthalides Aromatic monoterpenoids Benzofuranones Bicyclic monoterpenoids Phenylpropanes Benzoxathioles Cumenes Phenylmethylamines Benzylamines Meta cresols Toluenes Aralkylamines Organosulfonic acid esters Carboxylic acid salts Trialkylamines Amino acids Carboxylic acids Oxacyclic compounds Carbonyl compounds Organic oxides Organic sodium salts Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - Benzylamine - M-cresol - Phenylmethylamine - Aralkylamine - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Amino acid - Carboxylic acid salt - Organoheterocyclic compound - Organic alkali metal salt - Oxacycle - Carboxylic acid - Organic zwitterion - Carbonyl group - Hydrocarbon derivative - Organic sodium salt - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic salt - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 252-256°C
• Peso molecular: 844.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 12
• Exact Mass: 844.184 Da
• Monoisotopic Mass: 844.184 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

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