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

CAS: 1945-77-3 Cat. No.: M1518404 分子式: C₃₇H₄₀N₂Na₄O₁₃S 分子量: 844.74 EC番号: 217-743-3

GRADE & PURITY Indicator

Synonyms

Methyl thymol blue complexon | 3,3'-Bis[N,N-bis(carboxymethyl)aminomethyl]thymolsulfonphthalein Sodium Salt | Sodium 2,2',2'',2'''-((((1,1-dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azan

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

同義語

Methyl thymol blue complexon | 3,3'-Bis[N,N-bis(carboxymethyl)aminomethyl]thymolsulfonphthalein Sodium Salt | Sodium 2,2',2'',2'''-((((1,1-dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azan

仕様と純度

indicator

保管条件

Room temperature,Desiccated

入荷

Normal

等級

指標

名前と識別子

• カノニカル・スマイル: 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
• 異性体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ドイツ: 3
• 分子量: 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
    • 分類 Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in water (460 g/L) at 20°C
• 融点（°C）: 252-256°C
• 分子量: 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

XLogP3

よくある質問

What does indicator mean?

indicator is a defined analytical purity tier suitable for quantitative analytical methods. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. indicator is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1945-77-3, the molecular formula is C37H40N2Na4O13S, and the molecular weight is 844.74 g/mol. InChIKey DIZZDZCUMBBRSG-UHFFFAOYSA-J.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.