5-Methylpyrogallol - ≥98%(GC) , CAS No.609-25-6

CAS: 609-25-6 Cat. No.: M157853 分子式: C₇H₈O₃ 分子量: 140.14 Beilstein Registry Number: 6(3)6320 EC番号: 678-408-9

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS024330553 | SCHEMBL67584 | A832961 | 1,2,3-Benzenetriol, 5-methyl- | AS-59124 | 5-Methyl-1,2,3-benzenetriol | D92404 | 3,4,5-Trihydroxytoluene | DTXSID60209734 | 5-methylbenzene-1,2,3-triol | FT-0632537 | 5-Methyl-1,2,3-benzenetriol # | MFCD00017501 |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

同義語

AKOS024330553 | SCHEMBL67584 | A832961 | 1,2,3-Benzenetriol, 5-methyl- | AS-59124 | 5-Methyl-1,2,3-benzenetriol | D92404 | 3,4,5-Trihydroxytoluene | DTXSID60209734 | 5-methylbenzene-1,2,3-triol | FT-0632537 | 5-Methyl-1,2,3-benzenetriol # | MFCD00017501 |

仕様と純度

≥98%(GC)

保管条件

Store at 2-8°C,Protected from light,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 504759386
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504759386
• カノニカル・スマイル: CC1=CC(=C(C(=C1)O)O)O
• IUPAC Name: 5-methylbenzene-1,2,3-triol
• InChIKey: NYUABOGYMWADSF-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3
• 異性体SMILES: CC1=CC(=C(C(=C1)O)O)O
• 分子量: 140.14
• Beilstein: 6(3)6320
• Reaxy-Rn: 1940323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1940323&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Benzenetriols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrogallols and derivatives
• Alternative Parents: Para cresols Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrogallol derivative - P-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrogallols and derivatives. These are compounds containing a 1,2,3-trihydroxybenzene moiety.
• 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

関連ターゲット（人間）

SELL Tchem Leukocyte adhesion molecule-1 (145 Activities)

Discover Target: SELL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Sele Selectin E (1 Activities)

Discover Target: Sele

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Selp P-selectin (7 Activities)

Discover Target: Selp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: light sensitive ;air sensitive
• 融点（°C）: 124.0 - 129.0 °C
• 分子量: 140.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 140.047 Da
• Monoisotopic Mass: 140.047 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 103.000
• 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