Methylglyoxal - Moligand™, 32% solution , Activator of TRPA1, CAS No.78-98-8, Activator of TRPA1

CAS: 78-98-8 Cat. No.: M109036 Molecular Weight: 72.06 Beilstein Registry Number: 906750 EC Number: 201-164-8

GRADE & PURITY Moligand™, 32% solution

Synonyms

Glyoxal, methyl | Pyruvaldehyde (35per cent w/w aqueous) | WLN: VHV1 | 2-keto Propionaldehyde | 2-oxopropanal;2-hydroxyprop-2-enal | 722KLD7415 | A839545 | METHYLGLYOXAL [MI] | Propanolone | acetylformaldehyde | oxopropanal | 2-Oxopropanal | 2-oxo-propana

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Glyoxal, methyl | Pyruvaldehyde (35per cent w/w aqueous) | WLN: VHV1 | 2-keto Propionaldehyde | 2-oxopropanal;2-hydroxyprop-2-enal | 722KLD7415 | A839545 | METHYLGLYOXAL [MI] | Propanolone | acetylformaldehyde | oxopropanal | 2-Oxopropanal | 2-oxo-propana

Specifications & Purity

Moligand™, 32% solution

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of TRPA1

Names and Identifiers

• Canonical Smiles: CC(=O)C=O
• IUPAC Name: 2-oxopropanal
• InChIKey: AIJULSRZWUXGPQ-UHFFFAOYSA-N
• INCHI: 1S/C3H4O2/c1-3(5)2-4/h2H,1H3
• Isomeric SMILES: CC(=O)C=O
• WGK Germany: 3
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 72.06
• Beilstein: 906750
• Reaxy-Rn: 906750
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=906750&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha ketoaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha ketoaldehydes
• Alternative Parents: Ketones Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-ketoaldehyde - Ketone - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• External Descriptors: a ketoaldehyde

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)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (0 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)

Discover Target: FBP1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4209
• Boil Point(°C): 72°C
• Melt Point(°C): 25°C
• Molecular Weight: 72.060 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 72.0211 Da
• Monoisotopic Mass: 72.0211 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 55.900
• 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

References

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58. Qianchun Zhang, Yuxian Zhao, Zhaoru Ban, Li Jiang, Shan Tang.  (2024)  Synthesis of Mesoporous SiO2 Nanomicrospheres for the Efficient Cataluminescence Sensing of Isobutyraldehyde.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c02931]

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