Sunitinib N-oxide - ≥95% , CAS No.356068-99-0

CAS: 356068-99-0 Cat. No.: S952024 PubChem CID: 10273227

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C)[O-]

IUPAC Name

N,N-diethyl-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethanamine oxide

InChIKey

DNCVCKYIYMUMFC-ATVHPVEESA-N

INCHI

1S/C22H27FN4O3/c1-5-27(30,6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

異性体SMILES

CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)[O-]

代替CAS番号

356068-99-0

PubChem CID

10273227

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: Pyrrole carboxamides Aryl fluorides Substituted pyrroles Benzenoids Vinylogous amides Trialkyl amine oxides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Trisubstituted amine oxides and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Trialkyl amine oxide - Pyrrole - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Trisubstituted n-oxide - Azacycle - Carboxylic acid derivative - N-oxide - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Organic nitrogen compound - Organic salt - 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

化学的性質と物理的性質

• 分子量: 414.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 414.207 Da
• Monoisotopic Mass: 414.207 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 681.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 356068-99-0. InChIKey DNCVCKYIYMUMFC-ATVHPVEESA-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.