MIPS521 - ≥97% , CAS No.1146188-19-3

CAS: 1146188-19-3 Cat. No.: M419956 Summenformel: C₁₉H₁₀ClF₆NOS Molekulargewicht: 449.8

QUALITÄT & REINHEIT ≥97%

Synonyms

{2-Amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone | MIPS521

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

MIPS521 is a positive allosteric modulator of the A1R that exhibits analgesic efficacy in rats in vivo.

Spezifikationen

Synonyme

{2-Amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone | MIPS521

Spezifikationen & Reinheit

≥97%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

AGONIST

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528765462

Kanonisches Lächeln

C1=CC(=CC=C1C(=O)C2=C(SC=C2C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N)Cl

IUPAC Name

[2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone

InChIKey

IVHJBJJHYFIUOA-UHFFFAOYSA-N

INCHI

1S/C19H10ClF6NOS/c20-13-3-1-9(2-4-13)16(28)15-14(8-29-17(15)27)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h1-8H,27H2

Isomere SMILES

C1=CC(=CC=C1C(=O)C2=C(SC=C2C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N)Cl

Molekulargewicht

449.8

Reaxy-Rn

19041292

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19041292&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 2-amino-3-benzoylthiophenes Trifluoromethylbenzenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Primary amines Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-amino-3-benzoylthiophene - 3-aroylthiophene - Trifluoromethylbenzene - Benzoyl - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organonitrogen compound - Primary amine - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Alkyl halide - Organofluoride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 449.800 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 449.008 Da
• Monoisotopic Mass: 449.008 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 570.000
• 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