[2-(acetyloxy)ethyl]trimethylazanium perchlorate

• ChemBase ID: 102061
• Molecular Formular: C7H16ClNO6
• Molecular Mass: 245.65804
• Monoisotopic Mass: 245.06661492
• SMILES: CC(=O)OCC[N+](C)(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SHIQLFRCVFUYEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethyl]trimethylazanium perchlorate
• IUPAC Traditional name: acetylcholine perchlorate; acetylcholine perchlorate ion
• Synonyms: ACh; Acetylcholine perchlorate; ACETYLCHOLINE PERCHLORATE

Database IDs

• CAS Number: 927-86-6
• EC Number: 213-166-6
• MDL Number: MFCD00036334
• PubChem SID: 162089347; 24890651
• PubChem CID: 93565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.2211437
• LogD (pH = 7.4): -4.2211437
• Log P: -4.2211437
• Molar Refractivity: 51.3455 cm^3
• Polarizability: 15.861634 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C
• Vapor Pressure: 10 mm Hg @ 656°C

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02100027

Crystalline