1-Methyl-1H-imidazol-2(3H)-one - ≥95% , CAS No.39799-77-4

CAS: 39799-77-4 Cat. No.: M588989 Peso molecular: 98.10 Número EC: 832-181-4

GRADE & PURITY ≥95%

Synonyms

1-methyl-4-imidazolin-2-one | 1-Methyl-1,3-dihydro-2H-imidazol-2-one # | Z1198329852 | EN300-100602 | 2,3-2H-4-Methyl-imidazole-2-one | MFCD11520048 | 1-methyl-1h-imidazol-2(3h)-one | 1-Methylimidazol-2(3H)-one | 1-Methyl-1,3-dihydro-2H-imidazol-2-one | 3

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

1-methyl-4-imidazolin-2-one | 1-Methyl-1, 3-dihydro-2H-imidazol-2-one # | Z1198329852 | EN300-100602 | 2, 3-2H-4-Methyl-imidazole-2-one | MFCD11520048 | 1-methyl-1h-imidazol-2(3h)-one | 1-Methylimidazol-2(3H)-one | 1-Methyl-1, 3-dihydro-2H-imidazol-2-one | 3

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1C=CNC1=O
• IUPAC Name: 3-methyl-1H-imidazol-2-one
• InChIKey: PXHFWPOPKVWXQT-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2O/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
• Isómeros SMILES: CN1C=CNC1=O
• Peso molecular: 98.10
• Reaxy-Rn: 108645
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108645&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

• Punto de fusión (°C): 140-142°C
• Peso molecular: 98.100 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.048 Da
• Monoisotopic Mass: 98.048 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 119.000
• 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