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

• ChemBase ID: 155933
• Molecular Formular: C37H78NO6P
• Molecular Mass: 663.992081
• Monoisotopic Mass: 663.55667585
• SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCCN)O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1
• InChIKey: UXDBPOWEWOXJCE-DIPNUNPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[(2R)-2,3-bis(hexadecyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2R)-2,3-bis(hexadecyloxy)propoxyphosphinic acid
• Synonyms: 3-sn-Phosphatidylethanolamine, 1,2-dihexadecyl; L-β,γ-Dihexadecyl-α-cephalin; 1,2-Dihexadecyl-sn-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 61423-61-8
• EC Number: 262-782-1
• MDL Number: MFCD00042830
• Beilstein Number: 2029302
• PubChem SID: 24863118; 162250071
• PubChem CID: 6454188

CALCULATED PROPERTIES

• Acid pKa: 1.868999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 11.212466
• LogD (pH = 7.4): 11.211535
• Log P: 11.212506
• Molar Refractivity: 191.4947 cm^3
• Polarizability: 76.88343 Å^3
• Polar Surface Area: 100.24 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99.0% (TLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C37H78NO6P