[2,3-bis(butanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase ID: 153434
• Molecular Formular: C16H33NO8P
• Molecular Mass: 398.408881
• Monoisotopic Mass: 398.19437865
• SMILES: CCCC(=O)OCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCC
• Canonical SMILES: CCCC(=O)OC(COP(=O)(OCC[N](C)(C)C)O)COC(=O)CCC
• InChI: InChI=1S/C16H33NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3,(H,20,21)
• InChIKey: GERHSIUYKQRHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(butanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2,3-bis(butanoyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
• Synonyms: (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-(1-oxobutoxy)-3,5,9-trioxa-4-phosphatridecan-1-aminium 4-oxide, inner salt; L-α-Phosphatidylcholine, dibutyryl; Dibutanoyllecithin; Dibutyryl lecithin; PC(4:0/4:0); 1,2-Dibutyryl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 3355-26-8
• MDL Number: MFCD00050430
• PubChem SID: 162247573; 24898395
• PubChem CID: 4582785

CALCULATED PROPERTIES

• Acid pKa: 1.8907733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.922332
• LogD (pH = 7.4): -4.9411545
• Log P: -2.6776
• Molar Refractivity: 106.5628 cm^3
• Polarizability: 38.502735 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solution
• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-23/24/25-38-39/23/24/25-40-48/20/22
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H312 + H332-H315-H319-H351-H370-H373
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P305 + P351 + P338-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Concentration: 20 mg/mL in chloroform: methanol (3:1)
• Empirical Formula (Hill Notation): C16H32NO8P