Solifenacin Hydrochloride - ≥98% , CAS No.180468-39-7

CAS: 180468-39-7 Cat. No.: S345270 Peso molecular: 398.93 PubChem CID: 154058

GRADE & PURITY ≥98%

Synonyms

2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester, hydrochloride (1:1), (1S)- | AKOS030241618 | (1S)-3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Azabicyclo-[2.2.2]oct-3-yl Ester Hydrochlorid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Solifenacin Hydrochloride is a muscarinic M3 receptor antagonist.

Specifications

Sinónimos

2(1H)-Isoquinolinecarboxylic acid, 3, 4-dihydro-1-phenyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester, hydrochloride (1:1), (1S)- | AKOS030241618 | (1S)-3, 4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Azabicyclo-[2.2.2]oct-3-yl Ester Hydrochlorid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.Cl
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
• InChIKey: YAUBKMSXTZQZEB-VROPFNGYSA-N
• INCHI: 1S/C23H26N2O2.ClH/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;/h1-9,18,21-22H,10-16H2;1H/t21-,22-;/m0./s1
• Isómeros SMILES: C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5.Cl
• PubChem CID: 154058
• Peso molecular: 398.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines
      • Subclass 1-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: 1-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-phenyltetrahydroisoquinolines
• Alternative Parents: Quinuclidines Piperidines Benzene and substituted derivatives Carbamate esters Trialkylamines Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenyltetrahydroisoquinoline - Quinuclidine - Monocyclic benzene moiety - Piperidine - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Dimethyl Sulfoxide and Ethanol
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 182-186° C
• Peso molecular: 398.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 398.176 Da
• Monoisotopic Mass: 398.176 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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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