(2,3-dihydroxypropoxy)[2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase ID: 153671
• Molecular Formular: C8H21NO6P
• Molecular Mass: 258.229201
• Monoisotopic Mass: 258.11064903
• SMILES: C[N](C)(C)CCOP(=O)(O)OCC(CO)O
• Canonical SMILES: OCC(COP(=O)(OCC[N](C)(C)C)O)O
• InChI: InChI=1S/C8H21NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: XGPKIOAEPQZUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydroxypropoxy)[2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2,3-dihydroxypropoxy(2-(trimethylamino)ethoxy)phosphinic acid
• Synonyms: L-α-Glycerophosphorylcholine

Database IDs

• EC Number: 248-962-2
• MDL Number: MFCD00063544
• PubChem SID: 24895204; 162247810
• PubChem CID: 823

CALCULATED PROPERTIES

• Acid pKa: 1.8910613
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -7.8295193
• LogD (pH = 7.4): -7.848355
• Log P: -5.5848
• Molar Refractivity: 69.804 cm^3
• Polarizability: 23.525251 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• RTECS: KH2775000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Biological Source: from soybean
• Empirical Formula (Hill Notation): C8H20NO6P

DETAILS

Sigma Aldrich - G5291

Biochem/physiol Actions
Increases inositol phosphate formation.