(2-hydroxyethyl)trimethylazanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 78392
• Molecular Formular: C12H21NO4S
• Molecular Mass: 275.36444
• Monoisotopic Mass: 275.11912916
• SMILES: [N+](C)(C)(C)CCO.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].OCC[N+](C)(C)C
• InChI: InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: DVGVMQVOCJNXNJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: choline tosylate
• Synonyms: (2-Hydroxyethyl)trimethylammonium p-toluenesulfonate; Choline p-toluenesulfonate; 2-Hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulfonate; Choline tosylate; 2-Hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulphonate; Choline toluene-4-sulphonate; (2-Hydroxyethyl)trimethylammonium toluene-4-sulphonate 99%; Choline p-toluenesulfonate salt; 甲苯磺酸胆碱; (2-羟乙基)三甲基铵盐; 胆碱 对甲苯磺酸盐

Database IDs

• CAS Number: 55357-38-5
• MDL Number: MFCD00079051
• PubChem SID: 162043161
• PubChem CID: 10923804

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; 95+%; 97%
• Description: cationic

DETAILS

Sigma Aldrich - C5787

Application
For use with organic solvents.
Biochem/physiol Actions
Acyl group acceptor
Substrates
Choline acetyltransferase substrate