U 78517F , CAS No.133681-84-2

CAS: 133681-84-2 Cat. No.: U1325368 Formule: C₃₀H₄₆Cl₂N₆O₂ Poids moléculaire: 593.6

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

• Sourires canoniques: CC1=C(C2=C(CCC(O2)(C)CN3CCN(CC3)C4=NC(=NC(=C4)N5CCCC5)N6CCCC6)C(=C1O)C)C.Cl.Cl
• IUPAC Name: 2-[[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol;dihydrochloride
• InChIKey: KJGXSMZHYBXPIS-UHFFFAOYSA-N
• INCHI: 1S/C30H44N6O2.2ClH/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36;;/h19,37H,5-18,20H2,1-4H3;2*1H
• Poids moléculaire: 593.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: 1-benzopyrans Dialkylarylamines N-alkylpiperazines Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Imidolactams Benzenoids Pyrrolidines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Chromane - Benzopyran - 1-benzopyran - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Aralkylamine - N-alkylpiperazine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Propriétés chimiques et physiques

• Poids moléculaire: 593.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 592.306 Da
• Monoisotopic Mass: 592.306 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 783.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3