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

• ChemBase ID: 131328
• Molecular Formular: C29H58NO8P
• Molecular Mass: 579.746481
• Monoisotopic Mass: 579.39000445
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(OCCN)O
• InChI: InChI=1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/t27-/m1/s1
• InChIKey: ZLGYVWRJIZPQMM-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[(2R)-2,3-bis(dodecanoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 1,2-dilauroyl
• Synonyms: 1,2-Dilauroyl-sn-glycero-3-phosphoethanolamine; 3-sn-Phosphatidylethanolamine, 1,2-dilauroyl; L-β,γ-Dilauroyl-α-cephalin; DLPE; Dilauroyl phosphatidylethanolamine; Dodecanoic acid (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester; PE(12:0/12:0); 1,2-Didodecanoyl-sn-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 59752-57-7
• EC Number: 261-912-4
• MDL Number: MFCD00042828
• Beilstein Number: 1810614
• PubChem SID: 24898750; 162225606
• PubChem CID: 9546801

CALCULATED PROPERTIES

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.8943257
• LogD (pH = 7.4): 6.8933954
• Log P: 6.8943663
• Molar Refractivity: 154.1959 cm^3
• Polarizability: 62.339863 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 31
• 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% (TLC and/or GLC)
• Biological Source: synthetic