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

CAS: 192231-16-6 Cat. No.: S287925 Peso molecular: 302.33 PubChem CID: 11954277

GRADE & PURITY ≥98%(HPLC)

Synonyms

D02839 | (Z)-but-2-enedioato;3-etinil-5-[(2S)-1-metilpirrolidin-1-io-2-il]piridin-1-io | Maleato de altiniclina (USAN) | (-)-5-Maleato de altiniclina (1:1) | SCHEMBL15253516 | Maleato de 5-etinil-3-(1-metil-2-pirrolidinil)piridina | AKOS024458337 | Altin

Storage

Temperatura ambiente,Desecado

Shipped In

Normal

Specifications

Sinónimos

D02839 | (Z)-but-2-enedioato;3-etinil-5-[(2S)-1-metilpirrolidin-1-io-2-il]piridin-1-io | Maleato de altiniclina (USAN) | (-)-5-Maleato de altiniclina (1:1) | SCHEMBL15253516 | Maleato de 5-etinil-3-(1-metil-2-pirrolidinil)piridina | AKOS024458337 | Altin

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potente agonista neuronal de los receptores nicotínicos ACh (valores EC50 de 1, 8, 5, 9 y 23 nM para los receptoresα4β2, α2β4, α4β4 yα3β4 respectivamente). Mejora la función cognitiva en un modelo de enfermedad de Parkinson in vivo inducido por MPTP.

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente, Desecado

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504766812
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766812
• Sonrisas canónicas: 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
• Isómeros SMILES: CN1CCC[C@H]1C2=CN=CC(=C2)C#C.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 11954277
• Peso molecular: 302.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 30.23, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 15.12, Max Conc. mM: 50
• Peso molecular: 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

XLogP3