DORA-22 - Moligand™,≥98% , CAS No.1088991-95-0

CAS: 1088991-95-0 Cat. No.: D1021170 Peso molecular: 424.44

GRADE & PURITY Moligand™, ≥98%

Synonyms

(5-Fluoro-2-(pyrimidin-2-yl)phenyl)((2R,5R)-5-(((5-fluoropyridin-2-yl)oxy)methyl)-2-methylpiperidin-1-yl)methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

DORA-22 is an active dual orexinergic receptor antagonist, and improves the sleep disruption and memory impairment. DORA-22 can be used for study of insomnia.

Specifications

Sinónimos

(5-Fluoro-2-(pyrimidin-2-yl)phenyl)((2R, 5R)-5-(((5-fluoropyridin-2-yl)oxy)methyl)-2-methylpiperidin-1-yl)methanone

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1CCC(CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F
• IUPAC Name: [(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
• InChIKey: ADNQCBKNFSDDHY-HZPDHXFCSA-N
• INCHI: 1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3/t15-,16-/m1/s1
• Isómeros SMILES: C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F
• CAS alternativo: 1088991-95-0
• Términos de entrada MeSH: ((2R,5R)-5-((5-fluoropyridin-2-yl)oxymethyl)-2-methylpiperidin-1-yl)-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone;DORA-22
• Peso molecular: 424.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines 3-halobenzoic acids and derivatives Benzamides Fluorobenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Pyridines and derivatives Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - N-acyl-piperidine - Benzamide - Benzoic acid or derivatives - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Piperidine - Pyrimidine - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

Propiedades químicas y físicas

• Peso molecular: 424.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 424.171 Da
• Monoisotopic Mass: 424.171 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 592.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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