4-Methylsalicylic acid - ≥99% , CAS No.50-85-1

CAS: 50-85-1 Cat. No.: M111847 Molecular Weight: 152.15 Beilstein Registry Number: 10233 EC Number: 200-068-3

GRADE & PURITY ≥99%

Synonyms

2-Hydroxy-4-methylbenzoicacid | gamma-Cresotic acid | HY-78144 | 4-Methyl-2-hydroxybenzoic acid | 4-Methylsalicylate | NSC 16634 | EN300-21508 | FS-1791 | s5519 | 4-METHYLSALICYLIC ACID | A7534 | NSC16634 | NSC-16634 | DTXSID30198166 | Q15634118 | 2,4-Cre

Storage

Room temperature

Shipped In

Normal

Overview

Product Introduction

The heteroleptic tris-cyclometalated iridium(III) complex with 4-methylsalicylic acid (Msal) was synthesized and characterized.

Application

4-Methylsalicylic acid was used to inhibit the medium chain acyl-CoA synthetase.

Specifications

Synonyms

2-Hydroxy-4-methylbenzoicacid | gamma-Cresotic acid | HY-78144 | 4-Methyl-2-hydroxybenzoic acid | 4-Methylsalicylate | NSC 16634 | EN300-21508 | FS-1791 | s5519 | 4-METHYLSALICYLIC ACID | A7534 | NSC16634 | NSC-16634 | DTXSID30198166 | Q15634118 | 2, 4-Cre

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488179934
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179934
• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)O)O
• IUPAC Name: 2-hydroxy-4-methylbenzoic acid
• InChIKey: NJESAXZANHETJV-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)O)O
• WGK Germany: 3
• RTECS: GP3920100
• Molecular Weight: 152.15
• Beilstein: 10233
• Reaxy-Rn: 2208140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208140&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Benzoyl - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• External Descriptors: monohydroxybenzoic acid - salicylic acid

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)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

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

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

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

Associated Targets(non-human)

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, soluble in methanol
• Melt Point(°C): 173-177°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 3.000
• 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

References

1. Xu’an Fang, Guosheng Chen, Junlang Qiu, Jianqiao Xu, Junhui Wang, Fang Zhu, Gangfeng Ouyang.  (2018)  Determination of four salicylic acids in aloe by in vivo solid phase microextraction coupling with liquid chromatography-photodiode array detection.  TALANTA,      [PMID:29674078] [10.1016/j.talanta.2018.03.043]

2. Kai Zheng, Kai-Li Lou, Cheng-Hui Zeng, Sha-Sha Li, Zhi-Wen Nie, Shengliang Zhong.  (2015)  Hybrid Membrane of Agarose and Lanthanide Coordination Polymer: a Selective and Sensitive Fe3+ Sensor.  PHOTOCHEMISTRY AND PHOTOBIOLOGY,  91  (4): (814-818).  [PMID:25892403] [10.1111/php.12460]

3. Zhi-Wen Nie, Sha-Sha Li, Cheng-Hui Zeng, Lei Wang, Yuan Li, Shun-Gao Yin, Sheng-Liang Zhong.  (2014)  Hetero-metallic Lanthanide CPs Involving Sodium: Synthesis, Crystal Structure, and Luminescence Properties.  ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE,  640  (11): (2255-2260).  [PMID:] [10.1002/zaac.201400202]

4. Cheng-Hui Zeng, Fu-Li Zhao, Yang-Yi Yang, Ming-Yuan Xie, Xue-Mei Ding, De-Jian Hou, Seik Weng Ng.  (2012)  Unusual method for phenolic hydroxyl bridged lanthanide CPs: Syntheses, characterization, one and two photon luminescence.  DALTON TRANSACTIONS,  42  (6): (2052-2061).  [PMID:23178258] [10.1039/C2DT32233A]

5. Lu Shuo, Liu Yashuang, Dong Jinfeng, Li Xuefeng.  (2025)  Dilution-driven gel-sol-gel-sol transitions by the sequential evolution of surfactant micelles.  Nature Communications,  16  (1): (1-10).  [PMID:40057476] [10.1038/s41467-025-57686-w]