Doxylamine D5 - ≥98%,≥98 atom% D , CAS No.1173020-59-1

CAS: 1173020-59-1 Cat. No.: D1327627 Formula: C₁₇H₁₇D₅N₂O Molecular Weight: 275.4 EC Number: 690-583-3 PubChem CID: 46781433

GRADE & PURITY ≥98%,≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%,≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%,≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
• IUPAC Name: N,N-dimethyl-2-[1-(2,3,4,5,6-pentadeuteriophenyl)-1-pyridin-2-ylethoxy]ethanamine
• InChIKey: HCFDWZZGGLSKEP-NPMXJOAUSA-N
• INCHI: 1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/i4D,5D,6D,9D,10D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(C)(C2=CC=CC=N2)OCCN(C)C)[2H])[2H]
• PubChem CID: 46781433
• Molecular Weight: 275.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Pyridine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 275.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 275.205 Da
• Monoisotopic Mass: 275.205 Da
• Topological Polar Surface Area: 25.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 5
• 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