Doxylamine - Moligand™, ≥98% , CAS No.469-21-6

CAS: 469-21-6 Cat. No.: D609958 Molecular Weight: 270.37 EC Number: 207-414-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

()-Doxylamine | 2-(.alpha.-(2-(Dimethylamino)ethoxy)-.alpha.-methylbenzyl)pyridine | 2-(.ALPHA.(2-(DIMETHYLAMINO)ETHOXY)-.ALPHA.-METHYLBENZYL)PYRIDINE | BCP09058 | 5-21-03-00508 (Beilstein Handbook Reference) | CHEBI:51380 | N,N-dimethyl-2-(1-phenyl-1-(py

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Doxylamine is a first-generation antihistamine and acts as a histamine H1 receptor antagonist. Doxylamine is possessing analgesic and hypnotic activities. Doxylamine enhances the activities of CYP2B, CYP2A, CYP3A and thyroxine-glucuronosyltransferase via promoting substrate hydroxylation and thyroxine metabolic pathways. Doxylamine decreases serum thyroxine (T4) level and elevates serum thyroid-stimulating hormone (TSH) level. Doxylamine induces liver enlargement and increases the activities of hepatic microsomal cytochrome P450, cytochrome b5 and NADPH-cytochrome c reductase. Doxylamine can be used for the research of nausea, allergy, insomnia.

Specifications

Synonyms

()-Doxylamine | 2-(.alpha.-(2-(Dimethylamino)ethoxy)-.alpha.-methylbenzyl)pyridine | 2-(.ALPHA.(2-(DIMETHYLAMINO)ETHOXY)-.ALPHA.-METHYLBENZYL)PYRIDINE | BCP09058 | 5-21-03-00508 (Beilstein Handbook Reference) | CHEBI:51380 | N, N-dimethyl-2-(1-phenyl-1-(py

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(CCOC(c1ccccn1)(c1ccccc1)C)C
• IUPAC Name: dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine
• InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-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
• Isomeric SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
• Alternate CAS: 562-10-7
• Molecular Weight: 270.37

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 Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Pyridine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen 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: tertiary amine - pyridines

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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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ARSA Tbio Cerebroside-sulfatase (655 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

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Homo sapiens (32628 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 270.370 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 270.173 Da
• Monoisotopic Mass: 270.173 Da
• Topological Polar Surface Area: 25.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• 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