Baeocystin - ≥95% , CAS No.21420-58-6

CAS: 21420-58-6 Cat. No.: B1318696 PubChem CID: 161359

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
• IUPAC Name: [3-[2-(methylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate
• InChIKey: WTPBXXCVZZZXKR-UHFFFAOYSA-N
• INCHI: 1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)
• SMILES isoméricas: CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
• CAS alternativo: 21420-58-6
• PubChem CID: 161359
• Termos de entrada MeSH: baeocystin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Aryl phosphomonoesters 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - Aryl phosphate - Aryl phosphomonoester - 3-alkylindole - Indole - Aralkylamine - Organic phosphoric acid derivative - Phosphoric acid ester - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Propriedades químicas e físicas

• Peso molecular: 270.220 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 270.077 Da
• Monoisotopic Mass: 270.077 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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