Bufotenium , CAS No.60657-23-0

CAS: 60657-23-0 Cat. No.: B1345793 PubChem CID: 656705

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O
• IUPAC Name: 2-(5-hydroxy-1H-indol-3-yl)ethyl-trimethylazanium
• InChIKey: HIYGARYIJIZXGW-UHFFFAOYSA-O
• INCHI: 1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1
• Isomeric SMILES: C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O
• Alternate CAS: 60657-23-0
• PubChem CID: 656705
• MeSH Entry Terms: bufotenium;cinobufotenine;cinobufotenine bromide;cinobufotenine chloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Serotonins
• Alternative Parents: Hydroxyindoles 3-alkylindoles Alkaloids and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Tetraalkylammonium salts Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Serotonin - 3-alkylindole - Hydroxyindole - Indole - Alkaloid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Quaternary ammonium salt - Tetraalkylammonium salt - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as serotonins. These are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.
• External Descriptors: citraconoyl group

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

• Molecular Weight: 219.300 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 219.15 Da
• Monoisotopic Mass: 219.15 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 1
• Complexity: 237.000
• 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