9,10-Dihydrolysergol - ≥95% , CAS No.18051-16-6

CAS: 18051-16-6 Cat. No.: D1362591 EC Number: 631-480-5 PubChem CID: 5274124

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CO
• IUPAC Name: [(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
• InChIKey: UFKTZIXVYHGAES-WDBKCZKBSA-N
• INCHI: 1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1
• Isomeric SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO
• Alternate CAS: 18051-16-6,1349-51-5
• PubChem CID: 5274124
• MeSH Entry Terms: 9,10-dihydrolysergol;9,10-dihydrolysergol, (8alpha)-isomer;9,10-dihydrolysergol, (8alpha,10beta)-isomer;9,10-dihydrolysergol, (8beta)-isomer;dihydrolysergol-I

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Ergoline and derivatives
• Subclass: Clavines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Clavines and derivatives
• Alternative Parents: Indoloquinolines Benzoquinolines Pyrroloquinolines 3-alkylindoles Isoindoles and derivatives Aralkylamines Piperidines Benzenoids Pyrroles Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Clavine skeleton - Indoloquinoline - Benzoquinoline - Pyrroloquinoline - 3-alkylindole - Quinoline - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - Benzenoid - Piperidine - 1,3-aminoalcohol - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Amine - Aromatic heteropolycyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Molecular Weight: 256.339 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 256.158 Da
• Monoisotopic Mass: 256.158 Da
• Topological Polar Surface Area: 39.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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