(2-{[2,3-bis(heptanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 131403
• Molecular Formular: C22H44NO8P
• Molecular Mass: 481.560421
• Monoisotopic Mass: 481.280454
• SMILES: CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)OCC(OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3
• InChIKey: RBFSPQDASPEAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(heptanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2,3-bis(heptanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, diheptanoyl; 1,2-Diheptanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 39036-04-9
• EC Number: 200-663-8
• MDL Number: MFCD00063532
• PubChem SID: 162225681; 24898521
• PubChem CID: 9826496

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1350641
• LogD (pH = 7.4): 2.1351604
• Log P: 0.11156041
• Molar Refractivity: 133.0471 cm^3
• Polarizability: 49.342327 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solution

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1888
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-48/20/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H351-H373
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (GC)
• Concentration: 20 mg/mL in chloroform