[2-(acetyloxy)propyl]trimethylazanium chloride

• ChemBase ID: 102054
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: [Cl-].CC(C[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)C.[Cl-]
• 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
• InChIKey: JHPHVAVFUYTVCL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)propyl]trimethylazanium chloride
• IUPAC Traditional name: methacholine chloride
• Synonyms: Acetyl-β-methylcholine chloride; Methacholine chloride; Acetyl-β-methylcholine chloride; (2-Acetoxypropyl)trimethylammonium chloride; METHACHOLINE CHLORIDE; 氯化乙酰-β-甲基胆碱; 氯化乙酰甲基胆碱; 乙酰-β-甲基氯化胆碱

Database IDs

• CAS Number: 62-51-1
• EC Number: 200-537-2
• MDL Number: MFCD00011817
• Beilstein Number: 4162373
• PubChem SID: 24277821; 162088039
• PubChem CID: 6114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.8045688
• LogD (pH = 7.4): -3.8045688
• Log P: -3.8045688
• Molar Refractivity: 55.7643 cm^3
• Polarizability: 17.698172 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL (solutions undergo rapid, pH-dependent decomposition at pH > 6.); H2O: soluble50 mg/mL, clear, colorless
• Apperance: powder
• Melting Point: 171-173 °C(lit.); 171-173°C

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: BR5250000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

Product Information

• Purity: ≥98% (TLC); ≥98.0%; 98%
• Grade: SAJ special grade
• Linear Formula: CH3COOCH(CH3)CH2N(Cl)(CH3)3

DETAILS

MP Biomedicals - 02190231

(Acetyl-β-methylcholine chloride) Crystalline Cholinergic agonist

Sigma Aldrich - A2251

Biochem/physiol Actions
Metabolically stable analog of acetylcholine; muscarinic agonist. Its ability to constrict airway smooth muscle is used to assess bronchial reactivity in the laboratory and clinically.
包装
25, 100 g in poly bottle