[(2R)-2,3-bis(tetradecanoyloxy)propoxy]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy})phosphinic acid

• ChemBase ID: 153650
• Molecular Formular: C39H67N4O11P
• Molecular Mass: 798.943241
• Monoisotopic Mass: 798.45439561
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNc1ccc(c2c1non2)[N+](=O)[O-])OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCNc1ccc(c2c1non2)[N+](=O)[O-])O
• InChI: InChI=1S/C39H67N4O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-36(44)50-31-33(53-37(45)26-24-22-20-18-16-14-12-10-8-6-4-2)32-52-55(48,49)51-30-29-40-34-27-28-35(43(46)47)39-38(34)41-54-42-39/h27-28,33,40H,3-26,29-32H2,1-2H3,(H,48,49)/t33-/m1/s1
• InChIKey: DDUUUCKXVHPVOB-MGBGTMOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-bis(tetradecanoyloxy)propoxy]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy})phosphinic acid
• IUPAC Traditional name: (2R)-2,3-bis(tetradecanoyloxy)propoxy(2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy)phosphinic acid
• Synonyms: L-β,γ-Dimyristoyl-α-cephaline, 7-nitrobenzofurazan-labeled; N-(7-Nitro-benzofurazan-4-yl)-1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine; Phosphatidylethanolamine 14:0, NBD-labeled; 1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine, 7-nitrobenzofurazan-labeled

Database IDs

• CAS Number: 123402-48-2
• MDL Number: MFCD06798207
• PubChem SID: 162247789; 24889298
• PubChem CID: 16218736

CALCULATED PROPERTIES

• Acid pKa: 1.9037362
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 8.692629
• LogD (pH = 7.4): 8.667648
• Log P: 11.043719
• Molar Refractivity: 212.3344 cm^3
• Polarizability: 83.47798 Å^3
• Polar Surface Area: 205.13 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 459 nm; λem 533 nm

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: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C39H67N4O11P