1-(2,3-Epoxypropyl)-2-nitroimidazole - ≥97% , CAS No.13551-90-1

CAS: 13551-90-1 Cat. No.: E468707 Summenformel: C₆H₇N₃O₃ Molekulargewicht: 169.14 EG-Nummer: 689-456-5

GRADE & PURITY ≥97%

Synonyms

2-nitro-1-(oxiran-2-ylmethyl)imidazole | SYFMSLVOHQZYEB-UHFFFAOYSA-N | SCHEMBL1614716 | NSC342688 | NSC-342688 | 1-(2,3-Epoxypropyl)-2-nitroimidazole, 97% | 1-(2,3-Epoxypropyl)-2-nitroimidazole | 2-nitro-1-(oxiran-2-ylmethyl)-1H-imidazole | DTXSID60319241

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

2-nitro-1-(oxiran-2-ylmethyl)imidazole | SYFMSLVOHQZYEB-UHFFFAOYSA-N | SCHEMBL1614716 | NSC342688 | NSC-342688 | 1-(2,3-Epoxypropyl)-2-nitroimidazole, 97% | 1-(2,3-Epoxypropyl)-2-nitroimidazole | 2-nitro-1-(oxiran-2-ylmethyl)-1H-imidazole | DTXSID60319241

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528753922

Kanonisches Lächeln

C1C(O1)CN2C=CN=C2[N+](=O)[O-]

IUPAC Name

2-nitro-1-(oxiran-2-ylmethyl)imidazole

InChIKey

SYFMSLVOHQZYEB-UHFFFAOYSA-N

INCHI

1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2

Isomere SMILES

C1C(O1)CN2C=CN=C2[N+](=O)[O-]

Molekulargewicht

169.14

Reaxy-Rn

612095

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=612095&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Klasse Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Ebene5 C-nitro compounds
          • Ebene6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Klasse: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Epoxides Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Dialkyl ether - Oxacycle - Azacycle - Organoheterocyclic compound - Oxirane - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Schmelzpunkt (°C): 50-55℃
• Molekulargewicht: 169.140 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.049 Da
• Monoisotopic Mass: 169.049 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1