MK-0731 - ≥99% , CAS No.845256-65-7

CAS: 845256-65-7 Cat. No.: M1353086 PubChem CID: 11655511

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Spezifikationen & Reinheit

≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
• IUPAC Name: (5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
• InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
• INCHI: 1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
• Isomere SMILES: CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
• Alternative CAS-Nummer: 845256-65-7
• PubChem CID: 11655511
• MeSH-Eintrag: 4-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide;MK 0731;MK-0731;MK731 cpd

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Pyrroline carboxylic acids and derivatives Fluorobenzenes Piperidines Aryl fluorides Pyrroles Ureas Trialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrroline - Pyrroline carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Pyrrole - Carbonic acid derivative - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Primary alcohol - Alkyl halide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 459.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 459.213 Da
• Monoisotopic Mass: 459.213 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 732.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Häufig gestellte Fragen

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.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 845256-65-7. InChIKey MYBGWENAVMIGMM-GIFXNVAJSA-N.