1-Methylisatin - ≥97% , CAS No.2058-74-4

CAS: 2058-74-4 Cat. No.: M157921 Summenformel: C₉H₇NO₂ Molekulargewicht: 161.16 EG-Nummer: 218-164-9

GRADE & PURITY ≥97%

Synonyms

1-methylindoline-2,3-dione | N-Methylindoline-2,3-dione | SB66082 | NSC42449 | NSC-42449 | EN300-01050 | HY-23148 | N-methyl isatin | 1H-Indole-2, 1-methyl- | Indole-2,3-dione, N-methyl- | N‐methylindol‐2,3‐dione (Compound 2) | 5-21-10-00236 (Beilstein Ha

Storage

Room temperature

Shipped In

Normal

Übersicht

The interaction between 1-methylisatin and human adult haemoglobin was studied using the circular dichroism (CD) spectroscopic, anisotropy and FTIR investigations.
Reactant for stereoselective preparation of spirobicyclic and bis-spirotricyclic pyrazolidinones . Reactant for regioselective preparation of spirocyclic oxindole-butenolides . Reactant for synthesis of spiro-oxindoles . Reactant for preparation of unsymmetrical oxindoles . Reactant for stereoselective preparation of hydroxyloxindoles via Morita-Baylis-Hillman reaction. Reactant for preparation of pyridinecarboxylic acid [(oxo)indolylidene)hydrazide derivatives (Schiff base hydrazides) as antibacterial agents.

Specifications

Synonyme

1-methylindoline-2,3-dione | N-Methylindoline-2,3-dione | SB66082 | NSC42449 | NSC-42449 | EN300-01050 | HY-23148 | N-methyl isatin | 1H-Indole-2, 1-methyl- | Indole-2,3-dione, N-methyl- | N‐methylindol‐2,3‐dione (Compound 2) | 5-21-10-00236 (Beilstein Ha

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488182237

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182237

Kanonisches Lächeln

CN1C2=CC=CC=C2C(=O)C1=O

IUPAC Name

1-methylindole-2,3-dione

InChIKey

VCYBVWFTGAZHGH-UHFFFAOYSA-N

INCHI

1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3

Isomere SMILES

CN1C2=CC=CC=C2C(=O)C1=O

WGK Deutschland

3

RTECS

NL7939000

Molekulargewicht

161.16

Reaxy-Rn

128280

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Aryl ketones Benzenoids Vinylogous amides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl ketone - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Lactam - Ketone - Carboxamide group - Azacycle - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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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ACHE Tclin Acetylcholinesterase (18204 Activities)

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CASP3 Tchem Caspase-3 (3632 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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

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U-937 (7138 Activities)

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LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

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Ttr Transthyretin (14 Activities)

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Cruzipain (33337 Activities)

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protease Human rhinovirus A protease (1343 Activities)

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ALS Acetolactate synthase (354 Activities)

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rhodesain Rhodesain (1463 Activities)

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Falcipain 2 (539 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 130-133°C
• Molekulargewicht: 161.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 237.000
• 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