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

CAS: 204395-49-3 Cat. No.: B1296404 Formule: C₂₁H₃₁N₅O₂ Poids moléculaire: 393.45 Numéro CE: 809-089-8 PubChem CID: 45038479

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
• 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

• Indice de réfraction: n20D~1.60 (Predicted)
• Point de fusion (°C): 198-200° C
• Poids moléculaire: 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