Rhombifoline - ≥98% , CAS No.529-78-2

CAS: 529-78-2 Cat. No.: R1034883 PubChem CID: 92795

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: C=CCCN1CC2CC(C1)C3=CC=CC(=O)N3C2
• IUPAC Name: (1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• InChIKey: ZVTFRRVBMAUIQW-QWHCGFSZSA-N
• INCHI: 1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1
• 異性体SMILES: C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
• 代替CAS番号: 529-78-2
• PubChem CID: 92795
• MeSH用語: rhombifoline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Lupin alkaloids
      • Subclass Cytisine and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Lupin alkaloids
• Subclass: Cytisine and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cytisine and derivatives
• Alternative Parents: Pyridinones Aralkylamines Piperidines Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cytisine - Pyridinone - Aralkylamine - Piperidine - Pyridine - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one.
• 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: 244.330 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 244.158 Da
• Monoisotopic Mass: 244.158 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 424.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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

The CAS Number is 529-78-2. InChIKey ZVTFRRVBMAUIQW-QWHCGFSZSA-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.