(2-aminoethoxy)[2,3-bis(heptadecanoyloxy)propoxy]phosphinic acid

• ChemBase ID: 153521
• Molecular Formular: C39H78NO8P
• Molecular Mass: 720.012281
• Monoisotopic Mass: 719.54650509
• SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OCCN)O
• InChI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)
• InChIKey: YSFFAUPDXKTJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[2,3-bis(heptadecanoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2,3-bis(heptadecanoyloxy)propoxy)phosphinic acid
• Synonyms: L-α-Phosphatidylethanolamine, diheptadecanoyl; 1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 86388-25-2
• MDL Number: MFCD00057985
• PubChem SID: 24898965; 162247660
• PubChem CID: 5092815

CALCULATED PROPERTIES

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 11.340013
• LogD (pH = 7.4): 11.339082
• Log P: 11.340053
• Molar Refractivity: 200.2059 cm^3
• Polarizability: 80.719246 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (GC)
• Empirical Formula (Hill Notation): C39H78NO8P