3-methyl-3-pyrazolin-5-one - ≥98% , CAS No.4344-87-0

CAS: 4344-87-0 Cat. No.: M133849 Summenformel: C₄H₆N₂O Molekulargewicht: 98.1 EG-Nummer: 629-366-5

GRADE & PURITY ≥98%

Synonyms

BB 0267553 | MFCD00462188 | 5-Methylpyrazol-3-ol | F1685-0064 | 1H-pyrazol-5-ol, 3-methyl- | 5-Methyl-1H-pyrazol-3(2H)-one | AKOS000496252 | GS-3224 | STK398287 | DTXCID90122144 | 1H-Pyrazol-3-ol, 5-methyl- | 3-Pyrazolol, 5-methyl- | 3-Methyl-3-pyrazolin-

Storage

Room temperature

Shipped In

Normal

Übersicht

3-Methyl-3-pyrazolin-5-one is an intermediate in the synthesis of heterocyclic compounds. Crystal structure of 3-methyl-3-pyrazolin-5-one was studied

Specifications

Synonyme

BB 0267553 | MFCD00462188 | 5-Methylpyrazol-3-ol | F1685-0064 | 1H-pyrazol-5-ol, 3-methyl- | 5-Methyl-1H-pyrazol-3(2H)-one | AKOS000496252 | GS-3224 | STK398287 | DTXCID90122144 | 1H-Pyrazol-3-ol, 5-methyl- | 3-Pyrazolol, 5-methyl- | 3-Methyl-3-pyrazolin-

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504758463

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758463

Kanonisches Lächeln

CC1=CC(=O)NN1

IUPAC Name

5-methyl-1,2-dihydropyrazol-3-one

InChIKey

WGVHNCAJPFIFCR-UHFFFAOYSA-N

INCHI

1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H,1H3,(H2,5,6,7)

Isomere SMILES

CC1=CC(=O)NN1

WGK Deutschland

3

Molekulargewicht

98.1

Reaxy-Rn

108075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: solubility 1 M NH4OH: soluble 25 mg/mL, clear, colorless (in methanol)
• Schmelzpunkt (°C): 223-225°C
• Molekulargewicht: 98.100 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 98.048 Da
• Monoisotopic Mass: 98.048 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 128.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4344-87-0, the molecular formula is C4H6N2O, and the molecular weight is 98.1 g/mol. InChIKey WGVHNCAJPFIFCR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.