1H-pyrazole-4-carbaldehyde - ≥97% , CAS No.35344-95-7

CAS: 35344-95-7 Cat. No.: H176240 Molecular Weight: 96.09 EC Number: 636-879-8

GRADE & PURITY ≥97%

Synonyms

AC-28863 | BCP23496 | 1-H-pyrazole-4-carboxaldehyde | 1H-Pyrazole-4-carboxaldehyde | BBL038290 | Z275127960 | FT-0647077 | W-202447 | EN300-62758 | SY013236 | EC-000.1272 | pyrazole-4-carbaldehyde | LRGBDJBDJXZTTD-UHFFFAOYSA-N | MFCD02179514 | 4-FORMYLPYR

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Formylpyrazole is a reactant in the preparation of 1, 3-disubstituted-pyrazole derivatives as new class I and IIb histone deacetylase inhibitors.

Specifications

Synonyms

AC-28863 | BCP23496 | 1-H-pyrazole-4-carboxaldehyde | 1H-Pyrazole-4-carboxaldehyde | BBL038290 | Z275127960 | FT-0647077 | W-202447 | EN300-62758 | SY013236 | EC-000.1272 | pyrazole-4-carbaldehyde | LRGBDJBDJXZTTD-UHFFFAOYSA-N | MFCD02179514 | 4-FORMYLPYR

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763235
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763235
• Canonical Smiles: C1=C(C=NN1)C=O
• IUPAC Name: 1H-pyrazole-4-carbaldehyde
• InChIKey: LRGBDJBDJXZTTD-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6)
• Isomeric SMILES: C1=C(C=NN1)C=O
• Molecular Weight: 96.09
• Reaxy-Rn: 742021
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742021&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• 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

Chemical and Physical Properties

• Solubility: Chloroform (Slightly, Heated), Methanol (Slightly)
• Sensitivity: Air Sensitive
• Molecular Weight: 96.090 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 96.0324 Da
• Monoisotopic Mass: 96.0324 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 74.100
• 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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