Desloratadine-d4 - ≥99 atom% D , CAS No.381727-29-3

CAS: 381727-29-3 Cat. No.: D1277905 Molecular Weight: 314.85 PubChem CID: 45038870

GRADE & PURITY ≥99 atom% D

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥99 atom% D

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Purity

≥99 atom% D

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
• IUPAC Name: 13-chloro-2-(2,2,6,6-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• InChIKey: JAUOIFJMECXRGI-MKQHWYKPSA-N
• INCHI: 1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/i10D2,11D2
• Isomeric SMILES: [2H]C1(CC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC(N1)([2H])[2H])[2H]
• PubChem CID: 45038870
• Molecular Weight: 314.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzocycloheptapyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzocycloheptapyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzocycloheptapyridines
• Alternative Parents: Pyridines and derivatives Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - Aryl chloride - Aryl halide - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.
• 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: 314.800 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 314.149 Da
• Monoisotopic Mass: 314.149 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 4
• 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