(+)-Anabasine hydrochloride - ≥96% , CAS No.53912-89-3

CAS: 53912-89-3 Cat. No.: A124543 Molecular Weight: 198.69 EC Number: 689-005-2

GRADE & PURITY ≥96%

Synonyms

anabazine hydrochloride | EN300-7466548 | Anabasin chloride | Gamibasin | (S)-3-(2-Piperidinyl)pyridine hydrochloride | 2-(3-PYRIDINYL)PIPERIDINEHYDROCHLORIDE | Z2106605239 | (S)-3-(piperidin-2-yl)pyridine HCl | Anabasine (hydrochloride) | 2-(3-PYRIDINYL)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Anabasine is a nicotine alkaloid present in tobacco products and used as an indicator of smoking or tobacco use.

Specifications

Synonyms

anabazine hydrochloride | EN300-7466548 | Anabasin chloride | Gamibasin | (S)-3-(2-Piperidinyl)pyridine hydrochloride | 2-(3-PYRIDINYL)PIPERIDINEHYDROCHLORIDE | Z2106605239 | (S)-3-(piperidin-2-yl)pyridine HCl | Anabasine (hydrochloride) | 2-(3-PYRIDINYL)

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

High affinity neuronal nicotinic ACh receptor partial agonist (Kivalues are 0.058, 0.26 and 7.2μM for ratα7, ratα4β2 and fish skeletal muscle nAChRs respectively). Also stimulates Ca2+-dependent catecholamine release from rat adrenomedullary cellsin vitro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762375
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762375
• Canonical Smiles: C1CCNC(C1)C2=CN=CC=C2.Cl
• IUPAC Name: 3-[(2S)-piperidin-2-yl]pyridine;hydrochloride
• InChIKey: VTMZQNZVYCJLGG-PPHPATTJSA-N
• INCHI: 1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./s1
• Isomeric SMILES: C1CCN[C@@H](C1)C2=CN=CC=C2.Cl
• WGK Germany: 1
• Molecular Weight: 198.69
• Reaxy-Rn: 4012865
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4012865&ln=

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: Aralkylamines Pyridines and derivatives Piperidines Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkaloid or derivatives - Aralkylamine - Pyridine - Piperidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 19.87, Max Conc. mM: 100；H2O: <19.87mg/ml
• Molecular Weight: 198.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 198.092 Da
• Monoisotopic Mass: 198.092 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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