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

• ChemBase ID: 132572
• Molecular Formular: C37H74NO8P
• Molecular Mass: 691.959121
• Monoisotopic Mass: 691.51520496
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O
• InChI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)
• InChIKey: SLKDGVPOSSLUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2,3-bis(hexadecanoyloxy)propoxy)phosphinic acid
• Synonyms: 1,2-Dihexadecanoyl-rac-glycero-3-phosphoethanolamine; rac-Phosphatidylethanolamine, 1,2-dipalmitoyl; DL-β,γ-Dipalmitoyl-α-cephalin; 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 5681-36-7
• EC Number: 227-142-8
• MDL Number: MFCD00066506
• Beilstein Number: 1730602
• PubChem SID: 162226849; 24897879
• PubChem CID: 65109

CALCULATED PROPERTIES

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 10.450875
• LogD (pH = 7.4): 10.4499445
• Log P: 10.450915
• Molar Refractivity: 191.0039 cm^3
• Polarizability: 77.04032 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 39
• 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: ≥98%; ≥99.0% (TLC)
• Biological Source: synthetic
• Empirical Formula (Hill Notation): C37H74NO8P