WAY-300091 - ≥98% , CAS No.317842-06-1

CAS: 317842-06-1 Cat. No.: W416820 Formule: C₁₉H₂₂ClN₅O₂ Poids moléculaire: 387.86 PubChem CID: 980526

GRADE & PURITY ≥98%

Synonyms

7-(2-chlorobenzyl)-1,3-dimethyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione | 7-(2-chlorobenzyl)-1,3-dimethyl-8-(piperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione | 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

liver X receptor agonists

Specifications

Synonymes

7-(2-chlorobenzyl)-1,3-dimethyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione | 7-(2-chlorobenzyl)-1,3-dimethyl-8-(piperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione | 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

3.769

Liaison rotative

3

Noms et identifiants

Pubchem Sid

504760350

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760350

Sourires canoniques

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC=CC=C4Cl

IUPAC Name

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

InChIKey

UQNBHILYOOCSAE-UHFFFAOYSA-N

INCHI

1S/C19H22ClN5O2/c1-22-16-15(17(26)23(2)19(22)27)25(12-13-8-4-5-9-14(13)20)18(21-16)24-10-6-3-7-11-24/h4-5,8-9H,3,6-7,10-12H2,1-2H3

Isomères SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC=CC=C4Cl

PubChem CID

980526

Poids moléculaire

387.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones Chlorobenzenes Piperidines Aminoimidazoles Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Dialkylarylamine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Aminoimidazole - N-substituted imidazole - Piperidine - Pyrimidine - Benzenoid - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Urea - Lactam - Azacycle - Organooxygen compound - Organochloride - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 387.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 387.146 Da
• Monoisotopic Mass: 387.146 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 584.000
• 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