1,3-Dinitropyrene - ≥99% , CAS No.75321-20-9

CAS: 75321-20-9 Cat. No.: D474396 Fórmula: C₁₆H₈N₂O₄ Peso molecular: 292.25 Número CE: 633-290-8

GRADE & PURITY ≥99%

Synonyms

Pyrene, 1,3-dinitro- | DTXSID5074975 | 1,3-Dinitropyrene 100 microg/mL in Toluene | CCRIS 3381 | SCHEMBL3293306 | DINITROPYRENE, 1,3- | Q27155954 | 1,3-DINITROPYRENE | 1,3-Dinitro-pyrene | AKOS015913367 | 1,3-DINITROPYRENE [IARC] | 1,3-Dinitropyrene, 99%

Storage

Room temperature

Visão geral

The carcinogenecity of 1,3-dinitropyrene was studied in newborn female rats.

Application：

1,3-Dinitropyrene has been used in:
modification of the umu-assay (ISO 13829) to assess the cytotoxic potential of toxins.
in vitro synthesis of 1,N6-etheno-2′-deoxyadenosine and 1,N2-etheno-2′-deoxyguanosine.

Specifications

Sinónimos

Pyrene, 1,3-dinitro- | DTXSID5074975 | 1,3-Dinitropyrene 100 microg/mL in Toluene | CCRIS 3381 | SCHEMBL3293306 | DINITROPYRENE, 1,3- | Q27155954 | 1,3-DINITROPYRENE | 1,3-Dinitro-pyrene | AKOS015913367 | 1,3-DINITROPYRENE [IARC] | 1,3-Dinitropyrene, 99%

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,3-dinitropyrene
• InChIKey: KTNUVDBUEAQUON-UHFFFAOYSA-N
• INCHI: 1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H
• SMILES isoméricas: C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)[N+](=O)[O-])[N+](=O)[O-]
• WGK Alemanha: 3
• Peso molecular: 292.25
• Reaxy-Rn: 5292115
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5292115&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Nitronaphthalenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - 1-nitronaphthalene - 2-nitronaphthalene - Naphthalene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• External Descriptors: pyrenes

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 ação

Propriedades químicas e físicas

• Solubilidade: DMSO: soluble 2mg/mL, clear, yellow to orange
• Peso molecular: 292.240 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 292.048 Da
• Monoisotopic Mass: 292.048 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 446.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 75321-20-9, the molecular formula is C16H8N2O4, and the molecular weight is 292.25 g/mol. InChIKey KTNUVDBUEAQUON-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.