[2-(benzoyloxy)ethyl]trimethylazanium chloride

• ChemBase ID: 102085
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C[N+](C)(C)CCOC(=O)c1ccccc1.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C12H18NO2.ClH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: QVFHQENRNSAHEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzoyloxy)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(benzoyloxy)ethyl]trimethylazanium chloride
• Synonyms: BENZOYLCHOLINE CHLORIDE; (2-Benzoyloxyethyl)trimethylammonium chloride; Benzoylcholine chloride; (2-Hydroxyethyl)trimethylammonium chloride benzoate; N-BENZOYLCHOLINE CHLORIDE; 氯化苯甲酰胆碱

Database IDs

• CAS Number: 2964-09-2
• EC Number: 221-000-9
• MDL Number: MFCD00011786
• Beilstein Number: 3919727
• PubChem SID: 162088042
• PubChem CID: 76298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.1669693
• LogD (pH = 7.4): -2.1669693
• Log P: -2.1669693
• Molar Refractivity: 72.016 cm^3
• Polarizability: 23.575409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C; 205-208°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic
• RTECS: GA0830000
• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02100100

Crystalline

MP Biomedicals - 05203387

MP Biomedicals Rare Chemical collection