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

CAS: 452-86-8 Cat. No.: M108038 Formula: C₇H₈O₂ Molecular Weight: 124.14 Beilstein Registry Number: 636512 EC Number: 207-214-5

GRADE & PURITY ≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

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.

Specifications

Specifications & Purity

≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

488181057

Pubchem Sid Url

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

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

3

RTECS

UX1915000

Molecular Weight

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
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

YT-NU (18 Activities)

Explore this target

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

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

Discover Target: IDO1

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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Don (18 Activities)

Explore this target

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

L1210 (27553 Activities)

Explore this target

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

HT-22 (3261 Activities)

Explore this target

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

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

Discover Target: Trpa1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, methanol, acetone, ether, and alcohol.
• Sensitivity: Light & Air Sensitive;Moisture sensitive
• x_flash_point_drop_fahrenheit: 284 °F
• x_flash_point_drop_centigrade: 140 °C
• x_boil_point_char: 251°C
• x_melt_point_char: 67-69°C
• Molecular Weight: 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