(2-hydroxyethyl)trimethylazanium (2S)-2-hydroxypropanoate

• ChemBase ID: 140912
• Molecular Formular: C8H19NO4
• Molecular Mass: 193.24076
• Monoisotopic Mass: 193.13140809
• SMILES: C[C@@H](C(=O)[O-])O.C[N+](C)(C)CCO
• Canonical SMILES: C[C@@H](C(=O)[O-])O.OCC[N+](C)(C)C
• InChI: InChI=1S/C5H14NO.C3H6O3/c1-6(2,3)4-5-7;1-2(4)3(5)6/h7H,4-5H2,1-3H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
• InChIKey: MIFGTXFTLQVWJW-WNQIDUERSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium (2S)-2-hydroxypropanoate
• IUPAC Traditional name: choline L-lactate
• Synonyms: 2-Hydroxyethyl-trimethylammonium L-(+)-lactate; 2-羟乙基-三甲基铵 L-(+)-乳酸盐

Database IDs

• CAS Number: 888724-51-4
• MDL Number: MFCD09265052
• PubChem SID: 162235150; 24885077
• PubChem CID: 16218233

CALCULATED PROPERTIES

• Acid pKa: 13.968714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.662269
• LogD (pH = 7.4): -4.6622667
• Log P: -4.662269
• Molar Refractivity: 42.194 cm^3
• Polarizability: 12.021414 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.482

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (T)
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C8H19NO4

DETAILS

Sigma Aldrich - 670391

Packaging
5, 50 g in poly bottle