tris((2-hydroxyethyl)trimethylazanium) 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 155474
• Molecular Formular: C21H47N3O10
• Molecular Mass: 501.61198
• Monoisotopic Mass: 501.32614472
• SMILES: C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])(CC(=O)[O-])O.OCC[N+](C)(C)C.OCC[N+](C)(C)C.OCC[N+](C)(C)C
• InChI: InChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3
• InChIKey: RPERJPYDELTDMR-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris((2-hydroxyethyl)trimethylazanium) 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: tris(choline) citrate
• Synonyms: Tricholine citrate

Database IDs

• CAS Number: 546-63-4
• EC Number: 208-907-5
• MDL Number: MFCD00059985
• PubChem SID: 162249612
• PubChem CID: 11024

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Concentration: ≥65 wt. % in H2O
• Linear Formula: (C5H14NO)3 · C6H5O7

DETAILS

Sigma Aldrich - T0252

Packaging
100 g in glass bottle