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

CAS: 4344-87-0 Cat. No.: M133849 Formula: C₄H₆N₂O Peso molecolare: 98.1 Numero EC: 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

Panoramica

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

Sinonimi

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-

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504758463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758463
• Sorrisi canonici: 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)
• Isomeri SMILES: CC1=CC(=O)NN1
• WGK Germania: 3
• Peso molecolare: 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
    • Classe Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: solubility 1 M NH4OH: soluble 25 mg/mL, clear, colorless (in methanol)
• Punto di fusione (°C): 223-225°C
• Peso molecolare: 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

Domande frequenti

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.