1-Nitropyrene - ≥98% , CAS No.5522-43-0

CAS: 5522-43-0 Cat. No.: N159519 分子式: C₁₆H₉NO₂ 分子量: 247.25 Beilstein Registry Number: 5694 EC番号: 226-868-2

GRADE & PURITY ≥98%

Synonyms

NSC 81340 | D71007 | DTXSID6020983 | EINECS 226-868-2 | BIDD:ER0532 | CHEBI:34107 | NCIOpen2_004479 | TD1665I8Q4 | MFCD00004138 | Pyrene, 1-nitro- | FT-0658253 | N0419 | 1-Nitropyrene, 99% | Pyrene, 1-nitro-; 1-Nitropyrene; 3-Nitropyrene; NSC 81340 | DTXC

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

NSC 81340 | D71007 | DTXSID6020983 | EINECS 226-868-2 | BIDD:ER0532 | CHEBI:34107 | NCIOpen2_004479 | TD1665I8Q4 | MFCD00004138 | Pyrene, 1-nitro- | FT-0658253 | N0419 | 1-Nitropyrene, 99% | Pyrene, 1-nitro-; 1-Nitropyrene; 3-Nitropyrene; NSC 81340 | DTXC

仕様と純度

≥98%

生化学的・生理学的メカニズム

Potent mutagen, carcinogen, environmental pollutant.

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488182720
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488182720
• カノニカル・スマイル: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
• IUPAC Name: 1-nitropyrene
• InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N
• INCHI: 1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
• 異性体SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
• RTECS: UR2480000
• UN番号: 2811
• 包装グループ: I
• 分子量: 247.25
• Beilstein: 5694
• Reaxy-Rn: 1882811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882811&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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: nitroarene

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

関連ターゲット（人間）

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Salmonella typhimurium (15756 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water; Degree of Solubility in water: 0.0118 mg/l 25 °C; Very soluble in Ether; Soluble in Toluene,Tetrahydrofuran,Ethanol,Benzene
• 融点（°C）: 153-155°C
• 分子量: 247.250 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 247.063 Da
• Monoisotopic Mass: 247.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 377.000
• 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

参考文献

1. Ke Min, Yong Li, Yue Lin, Xuezhi Yang, Zigu Chen, Bo Chen, Ming Ma, Qian Liu, Guibin Jiang.  (2022)  Mass Spectrometry Imaging Strategy for In Situ Quantification of Soot in Size-Segregated Air Samples.  ANALYTICAL CHEMISTRY,      [PMID:36301736] [10.1021/acs.analchem.2c01443]

2. Mengya Zhang, Yue Tian, Anxin Jiao, Hui Ma, Chang Wang, Linqi Zheng, Shuang Li, Ming Chen.  (2022)  Synergistic double laser beam-boosted liquid-NIR-SERS for ultralow detection of non-adsorptive polycyclic aromatic hydrocarbons in lake water.  Nanophotonics,  11  (12): (2875-2889).  [PMID:] [10.1515/nanoph-2022-0010]

3. Yue Lin, Xiu Huang, Yongchun Liu, Dong Cao, Dawei Lu, Zeming Feng, Qian Liu, Zhenyu Lin, Guibin Jiang.  (2021)  Identification, Quantification, and Imaging of the Biodistribution of Soot Particles by Mass Spectral Fingerprinting.  ANALYTICAL CHEMISTRY,      [PMID:33881821] [10.1021/acs.analchem.0c05180]

4. Qingwen Tao, Pu Ma, Beining Chen, Xiaolei Qu, Heyun Fu.  (2024)  Hierarchically spherical assembly of carbon nanorods derived from metal-organic framework as solid-phase microextraction coating for nitrated polycyclic aromatic hydrocarbon analysis.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39255650] [10.1016/j.chroma.2024.465352]

5. Zhuo Chen, Zhiyang Lu, Weijun Tian, Bingkun Liu, Bingjie Huo, Jing Zhao, Mengyuan Zou, Ruijuan Zhang, Xinran Yu, Xinbo Wang.  (2025)  Photocatalytic degradation of Pyrene and derivatives by Ag3PO4/BiOBr supported on Ni foam.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.131730]

6. Hanming Yu, Miao Li, Xin Kang, Yi Dai, Fei Li, Yuan Zhang, Qiuhong Li.  (2026)  Environmental nitro-aromatic compounds link pulmonary fibrosis through BCL2L1 structural destabilization.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:42508103] [10.1016/j.ecoenv.2026.120558]