3-Methylpyrazole - 10mM in DMSO , CAS No.1453-58-3

CAS: 1453-58-3 Cat. No.: M421671 Molecular Weight: 82.1 Beilstein Registry Number: 1454 EC Number: 215-925-7

GRADE & PURITY 10mM in DMSO

Synonyms

DTXSID3073260 | MFCD08685900 | 3-Methylpyrazole, analytical reference material | BB 0253954 | CCG-266014 | 5-23-05-00004 (Beilstein Handbook Reference) | HY-66054 | 1H-Pyrazole,5-methyl- | 5-methyl-1H-pyrazole | BDBM50497139 | s5146 | Z450469310 | BCP2386

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

DTXSID3073260 | MFCD08685900 | 3-Methylpyrazole, analytical reference material | BB 0253954 | CCG-266014 | 5-23-05-00004 (Beilstein Handbook Reference) | HY-66054 | 1H-Pyrazole, 5-methyl- | 5-methyl-1H-pyrazole | BDBM50497139 | s5146 | Z450469310 | BCP2386

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=CC=NN1
• IUPAC Name: 5-methyl-1H-pyrazole
• InChIKey: XKVUYEYANWFIJX-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
• Isomeric SMILES: CC1=CC=NN1
• WGK Germany: 3
• RTECS: UQ7340000
• UN Number: 2810
• Molecular Weight: 82.1
• Beilstein: 1454
• Reaxy-Rn: 605628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605628&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.495
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93 °C
• Boil Point(°C): 204°C
• Molecular Weight: 82.100 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 82.0531 Da
• Monoisotopic Mass: 82.0531 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 44.800
• 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. Bin Chen, Hegang Shu, Yujun Guo, Yingjie Xu.  (2024)  CO2 capture and viscosity of metal chelate-based ionic liquids: Influence of the structure and substitution of the azole-based anion.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.126574]