5-Nitroisatin - ≥98%(HPLC) , CAS No.611-09-6

CAS: 611-09-6 Cat. No.: N136966 分子式: C₈H₄N₂O₄ 分子量: 192.13 Beilstein Registry Number: 21(3/4)5015 EC番号: 210-252-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

NSC 525798 | 5-nitro-2,3-dihydro-1H-indole-2,3-dione | 5-Nitro-2,3-indolinedione | InChI=1/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12) | Q27281191 | CCRIS 4031 | Isatin-based compound, 37 | SY039358 | 5-Nitroindoline-2,3-dione | AC-50

Storage

Room temperature

Shipped In

Normal

概要

5-Nitroisatin is a useful reactant for the synthesis of antibacterial, antifungal, antimycobacterial, antimicrobial, ans antitubercular agents. 5-Nitroisatin is also used to synthesize spiro[indole-thiazolidinones], anticonvulsant agents, human transglutaminase 2 inhibitors, anthelmic agents, acetylcholinesterase inhibitors, and anti-HIV agents.

Specifications

同義語

NSC 525798 | 5-nitro-2,3-dihydro-1H-indole-2,3-dione | 5-Nitro-2,3-indolinedione | InChI=1/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12) | Q27281191 | CCRIS 4031 | Isatin-based compound, 37 | SY039358 | 5-Nitroindoline-2,3-dione | AC-50

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 488194954
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488194954
• カノニカル・スマイル: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=O)N2
• IUPAC Name: 5-nitro-1H-indole-2,3-dione
• InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)
• 異性体SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=O)N2
• WGKドイツ: 3
• RTECS: NL7970000
• 分子量: 192.13
• Beilstein: 21(3/4)5015
• Reaxy-Rn: 180223
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=180223&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Nitroaromatic compounds Aryl ketones Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Nitroaromatic compound - Aryl ketone - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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

関連ターゲット（人間）

CASP3 Tchem Caspase-3 (1 Activities)

Discover Target: CASP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CASP3 Tchem Caspase-3 (3632 Activities)

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

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CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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U-937 (7138 Activities)

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NCI-H460 (60772 Activities)

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SW-620 (52400 Activities)

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ASPC1 (1310 Activities)

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関連ターゲット（非人間）

Cruzipain (33337 Activities)

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ALS Acetolactate synthase (354 Activities)

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Pfmrk Protein kinase Pfmrk (149 Activities)

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Salmonella typhimurium (15756 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Falcipain 2 (539 Activities)

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Brassica rapa subsp. oleifera (1696 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in N,N-DMF very faint turbidity
• 融点（°C）: 251 °C
• 分子量: 192.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 192.017 Da
• Monoisotopic Mass: 192.017 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 309.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. 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 611-09-6, the molecular formula is C8H4N2O4, and the molecular weight is 192.13 g/mol. InChIKey UNMYHYODJHKLOC-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.