MIPS521 - ≥97% , CAS No.1146188-19-3

CAS: 1146188-19-3 Cat. No.: M419956 Molecular Weight: 449.8

GRADE & PURITY ≥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

Overview

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

Specifications

Synonyms

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

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=C(SC=C2C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N)Cl
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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