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

CAS: 609-25-6 Cat. No.: M157853 분자식: C₇H₈O₃ 분자량: 140.14 Beilstein Registry Number: 6(3)6320 EC 번호: 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

동의어

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 |

사양 및 순도

≥98%(GC)

보관 조건

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

배송

Wet ice

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순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 504759386
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759386
• 정식 스마일: 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
• 이성체 SMILES: CC1=CC(=C(C(=C1)O)O)O
• 분자량: 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
    • 분류 Phenols
      • Subclass Benzenetriols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: light sensitive ;air sensitive
• 녹는점(°C): 124.0 - 129.0 °C
• 분자량: 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