7-(Trifluoromethyl)isatin - ≥98% , CAS No.391-12-8

CAS: 391-12-8 Cat. No.: T121636 Peso molecular: 215.13 Beilstein Registry Number: 21(3/4)5455 Número EC: 672-653-5 PubChem CID: 604575

GRADE & PURITY ≥98%

Synonyms

UNII-RLA848X4KR | 7-(trifluoromethyl)-2,3-dihydro-1h-indole-2,3-dione | 7-(Trifluoromethyl)isatin | 7-trifluoromethyl indoline-2,3-dione | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione | J-519335 | T-6392 | Diloxanide furoate 100 microg/mL in Acetonitrile |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

UNII-RLA848X4KR | 7-(trifluoromethyl)-2, 3-dihydro-1h-indole-2, 3-dione | 7-(Trifluoromethyl)isatin | 7-trifluoromethyl indoline-2, 3-dione | 7-(trifluoromethyl)-1~{H}-indole-2, 3-dione | J-519335 | T-6392 | Diloxanide furoate 100 microg/mL in Acetonitrile |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190660
• Sonrisas canónicas: C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
• IUPAC Name: 7-(trifluoromethyl)-1H-indole-2,3-dione
• InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
• INCHI: 1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
• Isómeros SMILES: C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
• PubChem CID: 604575
• Peso molecular: 215.13
• Beilstein: 21(3/4)5455
• Reaxy-Rn: 195384

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Aryl ketones Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl ketone - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

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

Discover Target: CES1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in acetone
• Punto de fusión (°C): 193°C
• Peso molecular: 215.130 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 215.019 Da
• Monoisotopic Mass: 215.019 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 313.000
• 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

Referencias

1. Cuiling Wang, Jiaxu Yan, Mo Du, Joseph A. Burlison, Chi Li, Yanni Sun, Danqing Zhao, Jianli Liu.  (2017)  One step synthesis of indirubins by reductive coupling of isatins with KBH4.  TETRAHEDRON,      [PMID:] [10.1016/j.tet.2017.03.077]