Methylbenactyzine Bromide - ≥98% , CAS No.3166-62-9

CAS: 3166-62-9 Cat. No.: M413159 분자식: C₂₁H₂₈NO₃.Br   분자량: 422.36

등급 & 순도 ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

개요

Information

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

사양

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

-0.322

hba_count

2

회전 가능한 결합

9

이름과 식별자

Pubchem Sid

504752889

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752889

정식 스마일

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

이성체 SMILES

CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 84 mg/mL (198.88 mM); Water: 84 mg/mL (198.88 mM); Ethanol: 84 mg/mL (198.88 mM)
• 감도: Moisture sensitive.
• DMSO(mg/mL) 최대 용해도: 84
• DMSO(mM) 최대 용해도: 198.8824699
• 물(mg/mL) 최대 용해도: 84
• 물(mM) 최대 용해도: 198.8824699
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3166-62-9, the molecular formula is C21H28BrNO3, and the molecular weight is 422.36 g/mol. InChIKey DKMVJQCQTCLYIF-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.