Varenicline tartrate - ≥98% , CAS No.375815-87-5

CAS: 375815-87-5 Cat. No.: V120183 Molecular Weight: 361.35 EC Number: 638-780-5 PubChem CID: 9906942

GRADE & PURITY ≥98%

Synonyms

BCP15178 | Champix tartrate | Chantix (TN) | CP 526555-18 | VARENICLINE TARTRATE (MART.) | SB22744 | Tox21_500047 | s1440 | Varenicline tartrate | trans(-)-Dichloro-1,2-diaminocyclohexaneplatinum(II) | AKOS005146509 | TYRVAYA | Varenicline (Tartrate) | 7,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

An AChR α4β2 partial agonist

Specifications

Synonyms

BCP15178 | Champix tartrate | Chantix (TN) | CP 526555-18 | VARENICLINE TARTRATE (MART.) | SB22744 | Tox21_500047 | s1440 | Varenicline tartrate | trans(-)-Dichloro-1, 2-diaminocyclohexaneplatinum(II) | AKOS005146509 | TYRVAYA | Varenicline (Tartrate) | 7,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Orally active, subtype-selective partial agonist atα4β2 nicotinic receptors (Kivalues are 0.06, 240, 322 and 3540 nM forα4β2, α3β4, α7, α1βγδreceptors respectively). Reduces nicotine-evoked dopamine releasein vitroand decreases nicotine self-administrationin

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765071
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765071
• Canonical Smiles: C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
• InChIKey: TWYFGYXQSYOKLK-LREBCSMRSA-N
• INCHI: 1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• Isomeric SMILES: C1C2CNCC1C3=CC4=NC=CN=C4C=C23.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• WGK Germany: 3
• PubChem CID: 9906942
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 361.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Quinoxalines Indanes Azepines Aralkylamines Pyrazines Piperidines Dicarboxylic acids and derivatives Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzazepine - Diazanaphthalene - Quinoxaline - Indane - Azepine - Aralkylamine - Dicarboxylic acid or derivatives - Piperidine - Pyrazine - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• External Descriptors: tartrate

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

• Solubility: Solvent:water, Max Conc. mg/mL: 36.14, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 18.07, Max Conc. mM: 50
• Sensitivity: air sensitive
• Melt Point(°C): 215 °C
• Molecular Weight: 361.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 361.127 Da
• Monoisotopic Mass: 361.127 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Li Peng, Bai Chujie, Zhan Lingmin, Zhang Haoran, Zhang Yuanyuan, Zhang Wuxia, Wang Yingdong, Zhao Jinzhong.  (2023)  Specific gene module pair-based target identification and drug discovery.  Frontiers in Pharmacology,      [PMID:36726786] [10.3389/fphar.2022.1089217]