3-HYDROXY-5-METHYL-BENZOIC ACID - ≥97% , CAS No.585-81-9

CAS: 585-81-9 Cat. No.: H194080 Molecular Weight: 152.15 EC Number: 963-928-3

GRADE & PURITY ≥97%

Synonyms

AKOS005259855 | 3-hydroxy-5-methylbenzoic aicd | NSC 28456 | AC-944 | AM84165 | Z1198232670 | 3-methyl-5-hydroxy-benzoic acid | AW5 | SCHEMBL987044 | 3-hydroxy-5-methylbenzoic acid | 3-Hydroxy-5-methyl-benzoic acid | 3-hydroxy-5-methylbenzoicacid | 3-HYDR

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005259855 | 3-hydroxy-5-methylbenzoic aicd | NSC 28456 | AC-944 | AM84165 | Z1198232670 | 3-methyl-5-hydroxy-benzoic acid | AW5 | SCHEMBL987044 | 3-hydroxy-5-methylbenzoic acid | 3-Hydroxy-5-methyl-benzoic acid | 3-hydroxy-5-methylbenzoicacid | 3-HYDR

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188826
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188826
• Canonical Smiles: CC1=CC(=CC(=C1)O)C(=O)O
• IUPAC Name: 3-hydroxy-5-methylbenzoic acid
• InChIKey: CFXOUQXGRQXUSE-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=CC(=C1)O)C(=O)O
• Molecular Weight: 152.15
• Reaxy-Rn: 2082430
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082430&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzoic acids Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Benzoic acid - Benzoyl - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 152.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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