(2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate

• ChemBase ID: 102372
• Molecular Formular: C9H19NO7
• Molecular Mass: 253.24966
• Monoisotopic Mass: 253.11615195
• SMILES: C[N+](C)(C)CCO.OC(C(O)C(=O)[O-])C(=O)O
• Canonical SMILES: [O-]C(=O)C(C(C(=O)O)O)O.OCC[N+](C)(C)C
• InChI: InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
• InChIKey: QWJSAWXRUVVRLH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate
• IUPAC Traditional name: choline 3-carboxy-2,3-dihydroxypropanoate
• Synonyms: 2-(Hydroxyethyl)trimethylammonium bitartrate; CHOLINE BITARTRATE; Choline bitartrate

Database IDs

• CAS Number: 87-67-2
• EC Number: 201-763-4
• MDL Number: MFCD00036332
• PubChem SID: 24892428; 162088093
• PubChem CID: 10198924

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 37.0505 cm^3
• Polarizability: 10.751013 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• 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

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02101384

Purity: 98+%
Crystalline

Sigma Aldrich - C1629

Biochem/physiol Actions
Acyl group acceptor
Substrates
Choline acetyltransferase substrate