ピロガロール・レッド - ≥95% , CAS No.32638-88-3

CAS: 32638-88-3 Cat. No.: P169580 分子式: C₁₉H₁₂O₈S 分子量: 400.36 Beilstein Registry Number: 19407 EC番号: 251-134-3 PubChem CID: 94437

GRADE & PURITY ≥95%

Synonyms

3',4',5',6'-tetrahydroxyspiro[2,1-benzoxathiole-3,9'-xanthene]-1,1-dione | 3',4',5',6'-Tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9'-xanthene]1,1-dioxide | EINECS 251-134-3 | PYROGALLOLRED | Pyrogallolsulfonephthalein | 1,1-dioxospiro[2,1lambda6-benzoxath

Storage

Argon charged,Room temperature

Shipped In

ノーマル

Specifications

同義語

3',4',5',6'-tetrahydroxyspiro[2,1-benzoxathiole-3,9'-xanthene]-1,1-dione | 3',4',5',6'-Tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9'-xanthene]1,1-dioxide | EINECS 251-134-3 | PYROGALLOLRED | Pyrogallolsulfonephthalein | 1,1-dioxospiro[2,1lambda6-benzoxath

仕様と純度

≥95%

保管条件

Argon charged,Room temperature

入荷

ノーマル

純度

≥95%

名前と識別子

パブケム・シド

504756220

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504756220

カノニカル・スマイル

C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O

IUPAC Name

1,1-dioxospiro[2,1λ6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol

InChIKey

KUQNCHZOCSYKOR-UHFFFAOYSA-N

INCHI

1S/C19H12O8S/c20-12-7-5-10-17(15(12)22)26-18-11(6-8-13(21)16(18)23)19(10)9-3-1-2-4-14(9)28(24,25)27-19/h1-8,20-23H

異性体SMILES

C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O

PubChem CID

94437

分子量

400.36

Beilstein

19407

Reaxy-Rn

363738

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Benzoxathioles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Benzoxathiole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Oxacycle - Polyol - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water, ammonium hydroxide (10 mg/ml), and ethanol.
• 感度: Moisture sensitive.
• 融点（°C）: ≥300 °C
• 分子量: 400.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 400.025 Da
• Monoisotopic Mass: 400.025 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 690.000
• 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: 1