(2-hydroxyethyl)trimethylazanium 3,4-dicarboxy-3-hydroxybutanoate

• ChemBase ID: 102375
• Molecular Formular: C11H21NO8
• Molecular Mass: 295.28634
• Monoisotopic Mass: 295.12671664
• SMILES: C[N+](C)(C)CCO.OC(=O)CC(O)(CC(=O)[O-])C(=O)O
• Canonical SMILES: [O-]C(=O)CC(C(=O)O)(CC(=O)O)O.OCC[N+](C)(C)C
• InChI: InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: WRPUOFKIGGWQIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium 3,4-dicarboxy-3-hydroxybutanoate
• IUPAC Traditional name: choline 3,4-dicarboxy-3-hydroxybutanoate
• Synonyms: Salts of (2-Hydroxyethyl)trimethylammonium; Choline dihydrogencitrate salt; CHOLINE DIHYDROGEN CITRATE; (2-羟乙基)三甲基铵盐; 胆碱 二柠檬酸盐

Database IDs

• CAS Number: 77-91-8
• EC Number: 201-068-6
• MDL Number: MFCD00038734
• PubChem SID: 162089983
• PubChem CID: 44134631

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 46.461 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: GA2582000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; 99%
• Empirical Formula (Hill Notation): C11H21NO8

DETAILS

MP Biomedicals - 02101388

Crystalline
Purity: 99%

Sigma Aldrich - C2004

Biochem/physiol Actions
Acyl group acceptor
Packaging
1 kg in poly bottle
Substrates
Choline acetyltransferase substrate