2,3-Dimethoxybenzaldehyde - ≥98%(GC) , CAS No.86-51-1

CAS: 86-51-1 Cat. No.: D137398 Molecular Weight: 166.18 Beilstein Registry Number: 8(1)601 EC Number: 201-677-7

GRADE & PURITY ≥98%(GC)

Synonyms

A841692 | s4778 | SCHEMBL319070 | 2,3-Dimethoxy-benzaldehyd | AS-11994 | UPCMLD00WStructure66 | 2,3 dimethoxybenzaldehyde | VERATRALDEHYDE, O- | dimethoxybenzaldehyde | EN300-19139 | 5,6-Dimethoxybenzaldehyde | AKOS000118970 | BCP10425 | 2,3-Dimethoxybenz

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

2,3-Dimethoxybenzaldehyde possess antifungal activity of redox-active benzaldehydes that target cellular antioxidation. It could function as chemosensitizing agents in concert with conventional drugs to improve antifungal efficacy.

Specifications

Synonyms

A841692 | s4778 | SCHEMBL319070 | 2, 3-Dimethoxy-benzaldehyd | AS-11994 | UPCMLD00WStructure66 | 2, 3 dimethoxybenzaldehyde | VERATRALDEHYDE, O- | dimethoxybenzaldehyde | EN300-19139 | 5, 6-Dimethoxybenzaldehyde | AKOS000118970 | BCP10425 | 2, 3-Dimethoxybenz

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183808
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183808
• Canonical Smiles: COC1=CC=CC(=C1OC)C=O
• IUPAC Name: 2,3-dimethoxybenzaldehyde
• InChIKey: JIVGSHFYXPRRSZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3
• Isomeric SMILES: COC1=CC=CC(=C1OC)C=O
• WGK Germany: 3
• Molecular Weight: 166.18
• Beilstein: 8(1)601
• Reaxy-Rn: 908264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908264&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in methanol with almost transparency.
• Sensitivity: air sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 256 °C
• Melt Point(°C): 53 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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. Ya-Kun Zhang, Jian-Bo Tong, Hong-Yan Zhang, Mu-Xuan Luo, Zhi-Peng Qing, Cheng-Jian Tan.  (2025)  Design, synthesis, and antitumor evaluation of sophoridine derivatives as topoisomerase I inhibitors based on the topomer CoMFA model.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.142005]