Domperidone maleate - ≥98% , CAS No.99497-03-7

CAS: 99497-03-7 Cat. No.: D350627 Molecular Weight: 541.99 EC Number: 801-827-7 PubChem CID: 6604595

GRADE & PURITY ≥98%

Synonyms

5-CHLORO-1-(1-(3-(2-OXOBENZIMIDAZOLIN-1-YL)PROPYL)-4-PIPERIDYL)BENZIMIDAZOLIN-2-ONE MALEATE | 899U5WF46A | Domperidone (monomaleate) | Prestwick-06G02 | DOMPERIDONE MALEATE [EP MONOGRAPH] | DOMPERIDONE (AS MALEATE) | UNII-899U5WF46A | ZDA49703 | 2H-Benzim

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Domperidone maleate; a form of Domperidone, a novel peripheral dopamine receptor antagonist that does not cross the blood-brain barrier; anti-emetic. Domperidone(Motilium) is a dopamine blocker and an antidopaminergic reagent.

Specifications

Synonyms

5-CHLORO-1-(1-(3-(2-OXOBENZIMIDAZOLIN-1-YL)PROPYL)-4-PIPERIDYL)BENZIMIDAZOLIN-2-ONE MALEATE | 899U5WF46A | Domperidone (monomaleate) | Prestwick-06G02 | DOMPERIDONE MALEATE [EP MONOGRAPH] | DOMPERIDONE (AS MALEATE) | UNII-899U5WF46A | ZDA49703 | 2H-Benzim

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
• InChIKey: OAUUYDZHCOULIO-BTJKTKAUSA-N
• INCHI: 1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isomeric SMILES: C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 6604595
• Molecular Weight: 541.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Aryl chlorides Benzenoids Dicarboxylic acids and derivatives N-substituted imidazoles Piperidines Unsaturated fatty acids Heteroaromatic compounds Trialkylamines Ureas Carboxylic acids Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Benzimidazole - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Piperidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

Discover Target: USP2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): 233-236° C
• Molecular Weight: 542.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 541.173 Da
• Monoisotopic Mass: 541.173 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 774.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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