SIB 1508Y maleate - ≥98%(HPLC) , CAS No.192231-16-6

CAS: 192231-16-6 Cat. No.: S287925 Molecular Weight: 302.33 PubChem CID: 11954277

GRADE & PURITY ≥98%(HPLC)

Synonyms

D02839 | (Z)-but-2-enedioate;3-ethynyl-5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium | Altinicline maleate (USAN) | (-)-5-Ethynylnicotine maleate (1:1) | SCHEMBL15253516 | 5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate | AKOS024458337 | Altin

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

D02839 | (Z)-but-2-enedioate;3-ethynyl-5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium | Altinicline maleate (USAN) | (-)-5-Ethynylnicotine maleate (1:1) | SCHEMBL15253516 | 5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate | AKOS024458337 | Altin

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent neuronal nicotinic ACh receptor agonist (EC50values are 1.8, 5, 9 and 23 nM forα4β2, α2β4, α4β4 andα3β4 receptors respectively). Improves cognitive function in a MPTP-induced model of Parkinson's Diseasein vivo.

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766812
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766812
• Canonical Smiles: CN1CCCC1C2=CN=CC(=C2)C#C.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• InChIKey: BCPPKHPWLRPWBJ-OURKGEEVSA-N
• INCHI: 1S/C12H14N2.C4H4O4/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2;5-3(6)1-2-4(7)8/h1,7-9,12H,4-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-;/m0./s1
• Isomeric SMILES: CN1CCC[C@H]1C2=CN=CC(=C2)C#C.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 11954277
• Molecular Weight: 302.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Alkaloids and derivatives Aralkylamines Unsaturated fatty acids Pyridinium derivatives N-alkylpyrrolidines Dicarboxylic acids and derivatives Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Acetylides Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Pyrrolidinylpyridine - Alkaloid or derivatives - Aralkylamine - Fatty acyl - Fatty acid - N-alkylpyrrolidine - Unsaturated fatty acid - Pyridinium - Dicarboxylic acid or derivatives - Heteroaromatic compound - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Acetylide - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• 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

• Solubility: Solvent:water, Max Conc. mg/mL: 30.23, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 15.12, Max Conc. mM: 50
• Molecular Weight: 302.320 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 302.127 Da
• Monoisotopic Mass: 302.127 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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