Vilazodone carboxylic acid - ≥98% , CAS No.163521-19-5

CAS: 163521-19-5 Cat. No.: V649156 Molecular Weight: 442.52 PubChem CID: 11201569

GRADE & PURITY ≥98%

Synonyms

I11783 | 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid | DTXSID70458579 | 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxylic acid | MFCD09833264 | BCP12355 | UNII-93K783WZV4 | Vilazodone Carboxyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vilazodone carboxylic acid is a vilazodone metabolite observed in both urine (major) and plasma (minor).

Form:Solid

Specifications

Synonyms

I11783 | 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid | DTXSID70458579 | 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxylic acid | MFCD09833264 | BCP12355 | UNII-93K783WZV4 | Vilazodone Carboxyl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Vilazodone carboxylic acid is a vilazodone metabolite observed in both urine (major) and plasma (minor).

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)O
• IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
• InChIKey: RSXUEYFLDNUILS-UHFFFAOYSA-N
• INCHI: 1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32)
• Isomeric SMILES: C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)O
• PubChem CID: 11201569
• Molecular Weight: 442.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: 3-alkylindoles Benzofurans Dialkylarylamines Furoic acids Aralkylamines N-alkylpiperazines Substituted pyrroles Benzenoids Heteroaromatic compounds Amino acids Trialkylamines Nitriles Carboxylic acids Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 3-alkylindole - Benzofuran - Indole - Indole or derivatives - Furoic acid or derivatives - Furoic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - N-alkylpiperazine - Substituted pyrrole - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: DMSO : 4 mg/mL (9.04 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 442.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 442.2 Da
• Monoisotopic Mass: 442.2 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1