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

CAS: 1453-58-3 Cat. No.: M421671 Peso molecular: 82.1 Beilstein Registry Number: 1454 Número EC: 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

Sinónimos

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

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: CC1=CC=NN1
• WGK Alemania: 3
• RTECS: UQ7340000
• Número ONU: 2810
• Peso molecular: 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
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Índice de refracción: 1.495
• Punto de inflamación (°F): 199.4 °F
• Punto de inflamación (°C): 93 °C
• Punto de ebullición (°C): 204°C
• Peso molecular: 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

Referencias

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]