Raf265 derivative - 10mM in DMSO , CAS No.1942849-27-5

CAS: 1942849-27-5 Cat. No.: R492064 분자식: C₂₃H₁₄F₆N₆O 분자량: 504.39 PubChem CID: 23654923

GRADE & PURITY 10mM in DMSO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Raf265 derivative, however, the effects of this derivative are not known.

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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제품 특성

• ALogP: 6.263
• HBD 수: 3
• 회전 가능한 결합: 7

이름과 식별자

• 정식 스마일: C1=CC(=CC=C1C(F)(F)F)NC2=NC3=C(N2)C=C(C=C3)OC4=CC(=NC=C4)C5=NC=C(N5)C(F)(F)F
• IUPAC Name: 6-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
• InChIKey: UDNNLEQKNPVZON-UHFFFAOYSA-N
• INCHI: 1S/C23H14F6N6O/c24-22(25,26)12-1-3-13(4-2-12)32-21-33-16-6-5-14(9-17(16)34-21)36-15-7-8-30-18(10-15)20-31-11-19(35-20)23(27,28)29/h1-11H,(H,31,35)(H2,32,33,34)
• 이성체 SMILES: C1=CC(=CC=C1C(F)(F)F)NC2=NC3=C(N2)C=C(C=C3)OC4=CC(=NC=C4)C5=NC=C(N5)C(F)(F)F
• PubChem CID: 23654923
• 분자량: 504.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Trifluoromethylbenzenes Benzimidazoles Phenol ethers Aniline and substituted anilines Pyridines and derivatives Aminoimidazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Trifluoromethylbenzene - Benzimidazole - Phenol ether - Aniline or substituted anilines - Aminoimidazole - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Secondary amine - Organoheterocyclic compound - Azacycle - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 101
• DMSO(mM) 최대 용해도: 200.24
• 분자량: 504.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 504.113 Da
• Monoisotopic Mass: 504.113 Da
• Topological Polar Surface Area: 91.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 733.000
• 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