5-Hydroxy Buspirone - ≥95% , CAS No.105496-33-1

CAS: 105496-33-1 Cat. No.: H1009224 分子式: C₂₁H₃₁N₅O₃ 分子量: 401.5 PubChem CID: 59964599

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=C(C=N4)O
• IUPAC Name: 8-[4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
• InChIKey: WKAUDMPUKWYRBF-UHFFFAOYSA-N
• INCHI: 1S/C21H31N5O3/c27-17-15-22-20(23-16-17)25-11-9-24(10-12-25)7-3-4-8-26-18(28)13-21(14-19(26)29)5-1-2-6-21/h15-16,27H,1-14H2
• 異性体SMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=C(C=N4)O
• PubChem CID: 59964599
• 分子量: 401.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Azaspirodecane derivatives Piperidinediones Dialkylarylamines Aminopyrimidines and derivatives Delta lactams N-alkylpiperazines Hydroxypyrimidines N-substituted carboxylic acid imides Dicarboximides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecanedione - N-arylpiperazine - Azaspirodecane - Piperidinedione - Dialkylarylamine - Aminopyrimidine - Delta-lactam - Hydroxypyrimidine - N-alkylpiperazine - Piperidinone - Carboxylic acid imide, n-substituted - Piperidine - Pyrimidine - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Lactam - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 401.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 401.243 Da
• Monoisotopic Mass: 401.243 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 559.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105496-33-1, the molecular formula is C21H31N5O3, and the molecular weight is 401.5 g/mol. InChIKey WKAUDMPUKWYRBF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.