1-Metilpireno - ≥94%(GC) , CAS No.2381-21-7

CAS: 2381-21-7 Cat. No.: M157935 Fórmula: C₁₇H₁₂ Peso molecular: 216.28 Beilstein Registry Number: 5(3)2291 Número CE: 219-178-8

GRADE & PURITY ≥94%(GC)

Synonyms

3-Methylpyrene | HSDB 2162 | Q27273843 | AS-48204 | Pyrene, 1-methyl-; 1-Methylpyrene; 3-Methylpyrene; NSC 90776 | METHYLPYRENE | NCGC00091864-02 | 1-Methylpyrene 10 microg/mL in Cyclohexane | AKOS015842510 | FT-0616177 | NSC 90776 | Pyrene, 1-methyl- | P

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Methylpyrene | HSDB 2162 | Q27273843 | AS-48204 | Pyrene, 1-methyl-; 1-Methylpyrene; 3-Methylpyrene; NSC 90776 | METHYLPYRENE | NCGC00091864-02 | 1-Methylpyrene 10 microg/mL in Cyclohexane | AKOS015842510 | FT-0616177 | NSC 90776 | Pyrene, 1-methyl- | P

Especificações e pureza

≥94%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥94%(GC)

Nomes e identificadores

• Pubchem Sid: 488182315
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182315
• Sorrisos canónicos: CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
• IUPAC Name: 1-methylpyrene
• InChIKey: KBSPJIWZDWBDGM-UHFFFAOYSA-N
• INCHI: 1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
• SMILES isoméricas: CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
• RTECS: UR2460000
• Peso molecular: 216.28
• Beilstein: 5(3)2291
• Reaxy-Rn: 1868500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1868500&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 Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - 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: 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

Alvos associados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO，acetonitrile，chloroform.
• Sensibilidade: light sensitive
• Ponto de ebulição (°C): 372°C(lit.)
• Ponto de fusão (°C): 70 °C
• Peso molecular: 216.280 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 216.094 Da
• Monoisotopic Mass: 216.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 294.000
• 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

Referências

1. Jing Ji, Xianbo Sun, Weiyu He, Yongdi Liu, Jun Duan, Wen Liu, Long D. Nghiem, Qilin Wang, Zhengqing Cai.  (2022)  Built-in electric field enabled in carbon-doped Bi3O4Br nanocrystals for excellent photodegradation of PAHs.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2022.122066]

2. 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]