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 EC: 207-214-5

CALIDAD & PUREZA ≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

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.

Especificaciones

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

Pubchem Sid

488181057

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

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
    • Clase Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

YT-NU (18 Activities)

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

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Objetivos asociados (no 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 acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water, methanol, acetone, ether, and alcohol.
• Sensibilidad: Light & Air Sensitive;Moisture sensitive
• Punto de inflamación (°F): 284 °F
• Punto de inflamación (°C): 140 °C
• Punto de ebullición (°C): 251°C
• Punto de fusión (°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