[2-(acetyloxy)-3-(hexadecyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase ID: 155481
• Molecular Formular: C26H55NO7P
• Molecular Mass: 524.691161
• Monoisotopic Mass: 524.37161474
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)C)COP(=O)(OCC[N](C)(C)C)O
• InChI: InChI=1S/C26H55NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3,(H,29,30)
• InChIKey: LMEXBIODJFQAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)-3-(hexadecyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2-(acetyloxy)-3-(hexadecyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
• Synonyms: rac-Platelet activating factor; DL-α-Phosphatidylcholine, β-acetyl-γ-O-hexadecyl; 1-O-Palmityl-2-acetyl-rac-glycero-3-phosphocholine

Database IDs

• CAS Number: 77286-68-1
• MDL Number: MFCD00070356
• PubChem SID: 24898198; 162249619
• PubChem CID: 2500

CALCULATED PROPERTIES

• Acid pKa: 1.8907769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8591317
• LogD (pH = 7.4): -0.8779546
• Log P: 1.3856
• Molar Refractivity: 152.7923 cm^3
• Polarizability: 56.674328 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%
• Empirical Formula (Hill Notation): C26H54NO7P