[2-(acetyloxy)propyl]trimethylazanium bromide

• ChemBase ID: 109264
• Molecular Formular: C8H18BrNO2
• Molecular Mass: 240.13802
• Monoisotopic Mass: 239.05209082
• SMILES: [Br-].CC(C[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)C.[Br-]
• InChI: InChI=1S/C8H18NO2.BrH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
• InChIKey: MMVPLEUBMWUYIB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)propyl]trimethylazanium bromide
• IUPAC Traditional name: methacholine bromide
• Synonyms: Methacholine bromide; Acetyl-β-methylcholine bromide; ACETYL-β-METHYLCHOLINE BROMIDE; Acetyl beta-methylcholine bromide; 溴化乙酰-β-甲基胆碱

Database IDs

• CAS Number: 333-31-3
• EC Number: 206-372-2
• MDL Number: MFCD00011816
• Beilstein Number: 6098010
• PubChem SID: 162095048; 24890626
• PubChem CID: 92754

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

• Melting Point: 147-149 °C(lit.); 147-151°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-36; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 98%
• Linear Formula: CH3CO2CH(CH3)CH2N(CH3)3Br

DETAILS

MP Biomedicals - 05210382

MP Biomedicals Rare Chemical collection

REFERENCES

• Substrate for acetylcholinesterase.