1，4-Dinitroimidazole - ≥95% , CAS No.19182-81-1

CAS: 19182-81-1 Cat. No.: D709494 분자식: C₃H₂N₄O₄ 분자량: 158.07 PubChem CID: 5169496

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 528754988
• 정식 스마일: C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,4-dinitroimidazole
• InChIKey: HZPSREFSUPXCMN-UHFFFAOYSA-N
• INCHI: 1S/C3H2N4O4/c8-6(9)3-1-5(2-4-3)7(10)11/h1-2H
• 이성체 SMILES: C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]
• 대체 CAS: 19182-81-1
• PubChem CID: 5169496
• 분자량: 158.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Nitroimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: Nitroaromatic compounds N-substituted imidazoles Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitroimidazole - N-substituted imidazole - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro 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

화학 및 물리적 특성

• 분자량: 158.070 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 158.008 Da
• Monoisotopic Mass: 158.008 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• 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