Qc 1 - ≥98%(HPLC) , CAS No.403718-45-6

CAS: 403718-45-6 Cat. No.: Q288837 分子式: C₂₃H₁₆F₃N₃O₂S 分子量: 455.45 PubChem CID: 5000754

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,2,3,4-Tetrahydro-4-oxo-N-(phenylmethyl)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-7-quinazolinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Qc1 is a reversible and noncompetitive threonine dehydrogenase (TDH) inhibitor. Qc1 can be used for the research of Metabolic disease。

Specifications

同義語

1,2,3,4-Tetrahydro-4-oxo-N-(phenylmethyl)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-7-quinazolinecarboxamide

仕様と純度

≥98%(HPLC)

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

528766830

カノニカル・スマイル

O=C(N2C3=CC(C(F)(F)F)=CC=C3)C1=CC=C(C(NCC4=CC=CC=C4)=O)C=C1NC2=S

InChIKey

IFNVTSPDMUUAFY-UHFFFAOYSA-N

異性体SMILES

C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)C4=CC=CC(=C4)C(F)(F)F

WGKドイツ

3

PubChem CID

5000754

分子量

455.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Trifluoromethylbenzenes Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiourea - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Alkyl halide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 22.77, Max Conc. mM: 50
• 分子量: 455.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 455.092 Da
• Monoisotopic Mass: 455.092 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 726.000
• 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