[(4-hydroxy-5-methyloxolan-2-yl)methyl]trimethylazanium chloride

• ChemBase ID: 134297
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: CC1C(CC(O1)C[N+](C)(C)C)O.[Cl-]
• Canonical SMILES: OC1CC(OC1C)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H20NO2.ClH/c1-7-9(11)5-8(12-7)6-10(2,3)4;/h7-9,11H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: WUFRNEJYZWHXLC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-hydroxy-5-methyloxolan-2-yl)methyl]trimethylazanium chloride
• IUPAC Traditional name: [(4-hydroxy-5-methyloxolan-2-yl)methyl]trimethylazanium chloride
• Synonyms: Tetrahydro-4-hydroxy-N,N,N,5-tetramethyl-2-furanmethanammonium chloride hydrate; (±)-Muscarine chloride hydrate

Database IDs

• CAS Number: 2936-25-6(anhydrous)
• MDL Number: MFCD00055067
• PubChem SID: 24278578; 162228574
• PubChem CID: 13001404

CALCULATED PROPERTIES

• Acid pKa: 14.111784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.284701
• LogD (pH = 7.4): -4.284699
• Log P: -4.284701
• Molar Refractivity: 59.8931 cm^3
• Polarizability: 19.357342 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: deionized water: ≥20 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: room temp

Pharmacology Properties

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

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M104

Biochem/physiol Actions
Muscarinic acetylcholine receptor agonist; originally isolated from Amanita muscaria.