Azatadine dimaleate - ≥98% , Histamine H1 receptor antagonist, CAS No.3978-86-7, Histamine H1 receptor antagonist

CAS: 3978-86-7 Cat. No.: A129250 Molecular Weight: 522.55 EC Number: 223-615-8 PubChem CID: 5281066

GRADE & PURITY ≥98%

Synonyms

Optimine | AZATADINE MALEATE COMPONENT OF TRINALIN | UNII-F3Q391WTX7 | SCH10649 | SCH-10649 | AS-16886 | Optimine (TN) | SCHEMBL450675 | Zadine | DTXSID301027735 | AZATADINEMALEATE(200MG) | TRINALIN COMPONENT AZATADINE MALEATE | A851216 | (Z)-but-2-enedio

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Optimine | AZATADINE MALEATE COMPONENT OF TRINALIN | UNII-F3Q391WTX7 | SCH10649 | SCH-10649 | AS-16886 | Optimine (TN) | SCHEMBL450675 | Zadine | DTXSID301027735 | AZATADINEMALEATE(200MG) | TRINALIN COMPONENT AZATADINE MALEATE | A851216 | (Z)-but-2-enedio

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent, competitive H 1 receptor antagonist (IC 50 = 6.5 nM) and 5-HT antagonist. Shows anticholinergic effects (IC 50 = 11 nM). 5-HT antagonist. Inhibits mast cell degranulation. Shows antiallergic and sedative effects in vivo. Orally active.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Histamine H1 receptor antagonist

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195224
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195224
• Canonical Smiles: CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
• InChIKey: SGHXFFAHXTZRQM-SPIKMXEPSA-N
• INCHI: 1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• Isomeric SMILES: CN1CCC(=C2C3=C(C=CC=N3)CCC4=CC=CC=C24)CC1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 5281066
• Molecular Weight: 522.55

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: Unsaturated fatty acids Pyridines and derivatives Piperidines Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Benzocycloheptapyridine - Dicarboxylic acid or derivatives - Piperidine - Pyridine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - 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: maleate salt

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 105 mg/mL Water 105 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 522.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 522.2 Da
• Monoisotopic Mass: 522.2 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 536.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

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