Buspirone-d8 - ≥95% , CAS No.204395-49-3

CAS: 204395-49-3 Cat. No.: B1296404 Formula: C₂₁H₃₁N₅O₂ Peso molecolare: 393.45 Numero EC: 809-089-8 PubChem CID: 45038479

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
• IUPAC Name: 8-[1,1,2,2,3,3,4,4-octadeuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
• InChIKey: QWCRAEMEVRGPNT-QGZHXTQCSA-N
• INCHI: 1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/i3D2,4D2,10D2,11D2
• Isomeri SMILES: [2H]C([2H])(C([2H])([2H])C([2H])([2H])N1C(=O)CC2(CCCC2)CC1=O)C([2H])([2H])N3CCN(CC3)C4=NC=CC=N4
• RTECS: CL9915000
• PubChem CID: 45038479
• Peso molecolare: 393.45

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: Azaspirodecane derivatives Piperidinediones Dialkylarylamines N-alkylpiperazines Delta lactams Aminopyrimidines and derivatives N-substituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecanedione - N-arylpiperazine - Azaspirodecane - Piperidinedione - Dialkylarylamine - Aminopyrimidine - Delta-lactam - Piperidinone - N-alkylpiperazine - Carboxylic acid imide, n-substituted - Piperidine - Pyrimidine - Heteroaromatic compound - Carboxylic acid imide - Dicarboximide - Tertiary aliphatic amine - Tertiary amine - Lactam - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: n20D~1.60 (Predicted)
• Punto di fusione (°C): 198-200° C
• Peso molecolare: 393.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 393.298 Da
• Monoisotopic Mass: 393.298 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 8
• 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