DICL_CP_0311321 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0311321

PubChem CID

6114

Molecular Formula

C₈H₁₈ClNO₂

Molecular Weight

195.69 g/mol

Synonyms/Alias

[Methacholine chloride; 62-51-1; Acetyl-beta-methylcholine chloride; Provocholine; Mecholyl chloride; Methacholine (chloride); Amechol; Mecholine chloride; Acetyl-2-methylcholine Chloride; (2-Acetoxyp...[Methacholine chloride; 62-51-1; Acetyl-beta-methylcholine chloride; Provocholine; Mecholyl chloride; Methacholine (chloride); Amechol; Mecholine chloride; Acetyl-2-methylcholine Chloride; (2-Acetoxypropyl)trimethylammonium chloride; Methacholinium chloride; 1-Propanaminium; 2-(acetyloxy)-N;N;N-trimethyl-; chloride; Metacolina cloruro; Cloruro de metacolina; Methacholini chloridum; O-Acetyl-beta-methylcholine chloride; Chlorure de methacholine; beta-Methylacetylcholine chloride; UNII-0W5ETF9M2K; 2-acetyloxypropyl(trimethyl)azanium;chloride; EINECS 200-537-2; 0W5ETF9M2K; DL-Acetyl-beta-methylcholine chloride; NSC-757090; (+-)-Acetyl-beta-methylcholine chloride; DTXSID7023271; Acetyl-|A-methylcholine chloride; CHEBI:50142; AI3-51680; Trimethyl-beta-acetoxypropylammonium chloride; Methacholini chloridum [INN-Latin]; Methacholine Chloride; Crystal; USP; Cloruro de metacolina [INN-Spanish]; Chlorure de methacholine [INN-French]; (2-Hydroxypropyl)trimethylammonium chloride acetate; MLS000069656; DTXCID203271; 2-acetyloxy-N;N;N-trimethylpropan-1-aminium chloride; Methacholine chloride [USP:INN:BAN]; NSC 757090; (+/-)-(2-Hydroxypropyl)trimethylammonium chloride acetate; Mecholyl; Provokit; SMR000059224; AMMONIUM; (2-HYDROXYPROPYL)TRIMETHYL-; CHLORIDE; ACETATE; 2-(Acetyloxy)-N;N;N-trimethyl-1-propanaminium Chloride; Methacholini chloridum (INN-Latin); Cloruro de metacolina (INN-Spanish); METHACHOLINE CHLORIDE (MART.); METHACHOLINE CHLORIDE [MART.]; 1-PROPANAMINIUM; 2-(ACETYLOXY)-N;N;N-TRIMETHYL-; CHLORIDE; (+/-)-; Chlorure de methacholine (INN-French); METHACHOLINE CHLORIDE (USP-RS); Methacholine chloride (USP:INN:BAN); METHACHOLINE CHLORIDE [USP-RS]; Metacolina cloruro [DCIT]; METHACHOLINE CHLORIDE (USP MONOGRAPH); METHACHOLINE CHLORIDE [USP MONOGRAPH]; Cloruro de metacolina [Spanish]; Chloride; Methacholine; Acetyl-beta-methacholine Chloride; Chlorure de methacholine [French]; SR-01000000215; Acetyl 2 methylcholine Chloride; Acetyl beta methacholine Chloride; Prestwick_981; Provocholine (TN); Methacholine Chloride?; CAS-62-51-1; Opera_ID_1285; NCGC00016282-01; REGID_for_CID_6114; SCHEMBL69104; acetyl--methylcholine chloride; MLS001148375; SPECTRUM1500391; (+-)-(2-Hydroxypropyl)trimethylammonium chloride acetate; CHEMBL1200764; Acetyl-ss--methylcholine chloride; JHPHVAVFUYTVCL-UHFFFAOYSA-M; HMS1570G20; HMS1920L11; HMS2091D06; HMS2097G20; HMS2232B07; HMS3260E11; HMS3371L18; HMS3714G20; HMS3885A21; METHACHOLINE CHLORIDE [MI]; Pharmakon1600-01500391; METHACHOLINE CHLORIDE [INN]; METHACHOLINE CHLORIDE [JAN]; O-Acetyl-|A-methylcholine Chloride; HY-A0083; Acetyl- beta -methylcholine chloride; Tox21_110348; Tox21_500025; 1-Propanaminium; 2-(acetyloxy)-N;N;N-trimethyl-; chloride; (+-)-; CCG-39988; METHACHOLINE CHLORIDE [VANDF]; MFCD00011817; NSC757090; AKOS015892295; Methacholine chloride (JAN/USP/INN); METHACHOLINE CHLORIDE [WHO-DD]; Tox21_110348_1; FS-4023; LP00025; NCGC00015045-09; NCGC00093548-01; NCGC00093548-02; NCGC00093548-03; NCGC00093548-04; NCGC00093548-05; NCGC00260710-01; METHACHOLINE CHLORIDE [ORANGE BOOK]; DB-054187; EU-0100025; M0073; NS00078840; [2-(acetyloxy)propyl]trimethylazanium chloride; A 2251; A-1480; C75939; D04970; EN300-7414038; A833819; 2-acetoxy-N;N;N-trimethylpropan-1-aminium chloride; Q-200715; SR-01000000215-2; SR-01000000215-4; SR-01000000215-7; Q26841250; (2RS)-2-Acetoxy-N;N;N-trimethylpropylaminium chloride; 2-(acetyloxy)-N;N;N-trimethylpropan-1-aminium chloride; Ammonium;(2-hydroxypropyl)trimethyl-; Chloride; Acetate; 1-Propanaminium; 2-(acetyloxy)-N;N;N-trimethyl-; chloride (1:1)]

InChI Key

JHPHVAVFUYTVCL-UHFFFAOYSA-M

InChI

InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1

IUPAC Name

2-acetyloxypropyl(trimethyl)azanium;chloride

CAS Number

62-51-1

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

30 28 0 0 0 0 0 0 0 0999 V2000
0.0673 -2.3803 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6388 -1.3099 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 -0.408...

Download SDF File (2567 bytes)

Experimental Data

Activity Data

Target Ion Channel

Two-pore domain potassium channel subfamily K member 9

Uniprot Accession Number

Q9NPC2

Function

Activator

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: >30000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.35

Holding Potential

−80 mV mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.ejphar.2014.06.021

URL

N/A (Not available)

PMID

24972239

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

-2.3518

Complexity

44.1274

TPSA (Å²)

26.3

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties