Guvacine ethyl ester - Moligand™,≥96% , CAS No.18513-76-3

CAS: 18513-76-3 Cat. No.: G692382 Molecular Weight: 155.19 PubChem CID: 205701

GRADE & PURITY Moligand™, ≥96%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Guvacine ethyl ester (Arecoline) is an alkaloid that can be found in betel nut. Guvacine ethyl ester can be used in the synthesis of GABA uptake inhibitor.

Specifications

Specifications & Purity

Moligand™, ≥96%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥96%

Product Properties

• ALogP: 0.4

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CCCNC1
• IUPAC Name: ethyl 1,2,3,6-tetrahydropyridine-5-carboxylate
• InChIKey: DBJSKLKTQJMDTJ-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h4,9H,2-3,5-6H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CCCNC1
• PubChem CID: 205701
• Molecular Weight: 155.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Hydropyridines Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alkaloid or derivatives - Hydropyridine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organooxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• 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

• Sensitivity: light and moisture sensitive
• Molecular Weight: 155.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.095 Da
• Monoisotopic Mass: 155.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• 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