4-Methylpyrocatechol - ≥96% , CAS No.452-86-8

CAS: 452-86-8 Cat. No.: M108038 Fórmula: C₇H₈O₂ Peso molecular: 124.14 Beilstein Registry Number: 636512 Número CE: 207-214-5

GRAU & PUREZA ≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Visão geral

Application

4-Methylcatechol is used to synthesize antimicrobial, antioxidant. It also acts as effective inhibitor. It can be used to produce 4-bromo-5-methyl-pyrocatechol. It Increases Brain-Derived Neurotrophic Factor Content and mRNA Expression in Cultured Brain Cells and in Rat Brain In Vivo.

Especificações

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

488181057

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181057

Sorrisos canónicos

CC1=CC(=C(C=C1)O)O

IUPAC Name

4-methylbenzene-1,2-diol

InChIKey

ZBCATMYQYDCTIZ-UHFFFAOYSA-N

INCHI

1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

SMILES isoméricas

CC1=CC(=C(C=C1)O)O

WGK Alemanha

3

RTECS

UX1915000

Peso molecular

124.14

Beilstein

636512

Reaxy-Rn

636512

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Para cresols Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cresol - M-cresol - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• External Descriptors: a catechol

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

Alvos associados (humanos)

YT-NU (18 Activities)

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IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

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Alvos associados (não humanos)

Staphylococcus aureus (210822 Activities)

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Mus musculus (284745 Activities)

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Don (18 Activities)

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L1210 (27553 Activities)

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HT-22 (3261 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water, methanol, acetone, ether, and alcohol.
• Sensibilidade: Light & Air Sensitive;Moisture sensitive
• Ponto de inflamação (°F): 284 °F
• Ponto de inflamação (°C): 140 °C
• Ponto de ebulição (°C): 251°C
• Ponto de fusão (°C): 67-69°C
• Peso molecular: 124.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052 Da
• Monoisotopic Mass: 124.052 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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