Doxazosin D8 - ≥98 atom% D,≥95% , CAS No.1126848-44-9

CAS: 1126848-44-9 Cat. No.: D1013249 Molecular Weight: 459.500

GRADE & PURITY ≥98 atom% D,≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥98 atom% D, ≥95%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥98 atom% D, ≥95%

Names and Identifiers

• Canonical Smiles: [2H]C1(C(N(C(C(N1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)([2H])[2H])([2H])[2H])C(=O)C4COC5=CC=CC=C5O4)([2H])[2H])[2H]
• IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
• InChIKey: RUZYUOTYCVRMRZ-UFBJYANTSA-N
• INCHI: 1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/i7D2,8D2,9D2,10D2
• Molecular Weight: 459.500

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: Quinazolinamines Benzo-1,4-dioxanes Anisoles Dialkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives Para dioxins Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Primary amines Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Quinazolinamine - Diazanaphthalene - Benzodioxane - Benzo-1,4-dioxane - Quinazoline - Phenol ether - Anisole - Dialkylarylamine - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Para-dioxin - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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

• Molecular Weight: 459.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 459.236 Da
• Monoisotopic Mass: 459.236 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 678.000
• Isotope Atom Count: 8
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1