2-フェニルインドール - ≥99% , CAS No.948-65-2

CAS: 948-65-2 Cat. No.: P111467 分子式: C₁₄H₁₁N 分子量: 193.24 Beilstein Registry Number: 20467 EC番号: 213-436-3

GRADE & PURITY ≥99%

Synonyms

EINECS 213-436-3 | MQD44HV3P1 | HMS2233J19 | NSC 15776 | SCHEMBL3835030 | SMR000526281 | DTXSID8061343 | 2-phenylindol | AB00876244-08 | alpha-Phenylindole | InChI=1/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15 | SY032900 | 2-PHENYL-1H-IN

Storage

Room temperature

Shipped In

ノーマル

概要

2-フェニルインドールは、有機発光ダイオード（OLED）、抗炎症剤、抗真菌剤、抗菌剤、蛍光プローブの調製に用いられる。ジフルオロヒドロキシル化反応やマンニッヒ型反応の反応剤である。
ジフルオロヒドロキシル化反応の反応剤である。

用途

調製のための反応剤

ヨウ素触媒マルコフニコフ付加によるオキソピロリジン類似体

トリプトファンジオキシゲナーゼ阻害剤ピリジル-エテニル-インドールの抗がん免疫調節剤としての可能性

有機発光ダイオード(OLED)

抗炎症剤

シクロオキシゲナーゼ-1（COX-1）/シクロオキシゲナーゼ-2（COX-2）阻害剤の可能性

癌およびマラリア治療剤

抗真菌・抗菌剤

蛍光プローブ

反応剤

ジフルオロヒドロキシル化反応† マンニッヒ型反応† 蛍光プローブ

マンニッヒ型反応

Specifications

同義語

EINECS 213-436-3 | MQD44HV3P1 | HMS2233J19 | NSC 15776 | SCHEMBL3835030 | SMR000526281 | DTXSID8061343 | 2-phenylindol | AB00876244-08 | alpha-Phenylindole | InChI=1/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15 | SY032900 | 2-PHENYL-1H-IN

仕様と純度

≥99%

保管条件

Room temperature

入荷

ノーマル

純度

≥99%

名前と識別子

• パブケム・シド: 488181891
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181891
• カノニカル・スマイル: C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2
• IUPAC Name: 2-phenyl-1H-indole
• InChIKey: KLLLJCACIRKBDT-UHFFFAOYSA-N
• INCHI: 1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H
• 異性体SMILES: C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2
• WGKドイツ: 3
• RTECS: NM1272500
• 分子量: 193.24
• Beilstein: 20467
• Reaxy-Rn: 132356
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132356&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl 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

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CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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AKR1B1 Tclin Aldose reductase (1404 Activities)

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HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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Liver (3974 Activities)

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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microRNA 21 (64692 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B (899 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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関連ターゲット（非人間）

Pseudomonas aeruginosa (123386 Activities)

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Acinetobacter baumannii (41033 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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FTL Ferritin light chain (43324 Activities)

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作用メカニズム

化学的性質と物理的性質

• 沸点（°C）: 250°C
• 融点（°C）: 188-190°C
• 分子量: 193.240 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 193.089 Da
• Monoisotopic Mass: 193.089 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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. Kang Feng, Chunhua Ni, Liangmin Yu, Wenjun Zhou, Xia Li.  (2019)  Synthesis and antifouling evaluation of indole derivatives.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:31325810] [10.1016/j.ecoenv.2019.109423]

よくある質問

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 948-65-2, the molecular formula is C14H11N, and the molecular weight is 193.24 g/mol. InChIKey KLLLJCACIRKBDT-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.