Citizin , CAS No.15191-27-2

CAS: 15191-27-2 Cat. No.: C1369308 Molecular Weight: 190.25 PubChem CID: 22407

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2CNCC1C3=CC=CC(=O)N3C2
• IUPAC Name: 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• InChIKey: ANJTVLIZGCUXLD-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
• Isomeric SMILES: C1C2CNCC1C3=CC=CC(=O)N3C2
• PubChem CID: 22407
• Molecular Weight: 190.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Lupin alkaloids
• Subclass: Cytisine and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cytisine and derivatives
• Alternative Parents: Pyridinones Aralkylamines Piperidines Heteroaromatic compounds Lactams Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cytisine - Aralkylamine - Pyridinone - Piperidine - Pyridine - Heteroaromatic compound - Lactam - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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: Quinolizidine alkaloids

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

Chemical and Physical Properties

• Boil Point(°C): 413
• Melt Point(°C): 154-156
• Molecular Weight: 190.240 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.111 Da
• Monoisotopic Mass: 190.111 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1