Agroclavine , CAS No.548-42-5

CAS: 548-42-5 Cat. No.: A1362316 Peso molecular: 238.33 Número EC: 208-947-3 PubChem CID: 73484

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

AGONIST

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
• IUPAC Name: (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
• InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
• INCHI: 1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
• Isómeros SMILES: CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
• PubChem CID: 73484
• Peso molecular: 238.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Ergoline and derivatives
      • Subclass Clavines and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Ergoline and derivatives
• Subclass: Clavines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Clavines and derivatives
• Alternative Parents: Benzoquinolines Pyrroloquinolines 3-alkylindoles Isoindoles and derivatives Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Clavine skeleton - Benzoquinoline - Pyrroloquinoline - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines.
• External Descriptors: Indole 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

Propiedades químicas y físicas

• Peso molecular: 238.330 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 238.147 Da
• Monoisotopic Mass: 238.147 Da
• Topological Polar Surface Area: 19.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 375.000
• 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