(2R)-2,3-bis(acetyloxy)propyl [2-(trimethylazaniumyl)ethyl]phosphonate

• ChemBase ID: 303235
• Molecular Formular: C12H24NO7P
• Molecular Mass: 325.295221
• Monoisotopic Mass: 325.12903874
• SMILES: CC(=O)OC[C@H](COP(=O)(CC[N+](C)(C)C)[O-])OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H](COP(=O)(CC[N+](C)(C)C)[O-])COC(=O)C
• InChI: InChI=1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3/t12-/m1/s1
• InChIKey: SADLPDQPNWOMMM-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,3-bis(acetyloxy)propyl [2-(trimethylazaniumyl)ethyl]phosphonate
• IUPAC Traditional name: (2R)-2,3-bis(acetyloxy)propyl 2-(trimethylammonio)ethylphosphonate
• Synonyms: Phosphatidylcholine; Lecithin, Refined; 卵磷脂, 精制

Database IDs

• CAS Number: 8002-43-5
• EC Number: 232-307-2
• MDL Number: MFCD00147406
• Beilstein Number: 5209585
• Merck Index: 145428

CALCULATED PROPERTIES

• Acid pKa: 1.3359873
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3994944
• LogD (pH = 7.4): -3.3994653
• Log P: -5.493643
• Molar Refractivity: 85.1529 cm^3
• Polarizability: 30.358519 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid

Safety Information

• RTECS: OG7565000
• TSCA Listed: 是