Methylbenactyzine Bromide - 10mM in DMSO , CAS No.3166-62-9

CAS: 3166-62-9 Cat. No.: M423293 Formula: C₂₁H₂₈NO₃.Br   Peso molecolare: 422.36

GRADE & PURITY 10mM in DMSO

Synonyms

METHYLBENACTYZIUM BROMIDE [WHO-DD] | Neo-aspamin | Q27283425 | FT-0653810 | NSC 11525 | AS-50336 | Final | Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, benzilate | Ammonium, bromide, benzilate | CHEBI:31834 | Diethyl(2-hydroxyethyl)methylammonium br

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

Methylbenactyzine Bromide Methylbenactyzine Bromide (Gastrimade, Noinarin, Paragone, Semulgin) is a kind of muscarinic cholinergic receptor antagonist with antispasmodic activity.

Specifications

Sinonimi

METHYLBENACTYZIUM BROMIDE [WHO-DD] | Neo-aspamin | Q27283425 | FT-0653810 | NSC 11525 | AS-50336 | Final | Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, benzilate | Ammonium, bromide, benzilate | CHEBI:31834 | Diethyl(2-hydroxyethyl)methylammonium br

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

Methylbenactyzine Bromide (Gastrimade, Noinarin, Paragone, Semulgin) is a kind of muscarinic cholinergic receptor antagonist with antispasmodic activity.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: -0.322
• hba_count: 2
• Legame rotabile: 9

Nomi e identificatori

• Pubchem Sid: 528773498
• Sorrisi canonici: CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]
• IUPAC Name: diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium;bromide
• InChIKey: DKMVJQCQTCLYIF-UHFFFAOYSA-M
• INCHI: 1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
• Isomeri SMILES: CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]
• Peso molecolare: 422.36
• Reaxy-Rn: 3924493
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3924493&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Quaternary ammonium salt - Tertiary alcohol - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic salt - Organic zwitterion - Aromatic alcohol - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic bromide salt - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Obiettivi associati (umani)

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

Discover Target: CHRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

Discover Target: CHRM3

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 84
• DMSO (mM) Solubilità massima: 198.8824699
• Acqua (mg/mL) Solubilità massima: 84
• Acqua (mM) Solubilità massima: 198.8824699
• Peso molecolare: 422.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 421.125 Da
• Monoisotopic Mass: 421.125 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• 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: 2

XLogP3