diammonium 3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphate

• ChemBase ID: 153109
• Molecular Formular: C15H33N2O4P
• Molecular Mass: 336.407281
• Monoisotopic Mass: 336.21779418
• SMILES: CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)C.[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\CC/C(=C/COP(=O)([O-])[O-])/C)/CCC=C(C)C.[NH4+].[NH4+]
• InChI: InChI=1S/C15H27O4P.2H3N/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18;;/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18);2*1H3
• InChIKey: HIHPOWJSHOEHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphate
• IUPAC Traditional name: diammonium 3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphate
• Synonyms: 3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl monophosphate ammonium salt; Farnesyl monophosphate ammonium salt solution

Database IDs

• MDL Number: MFCD02259190
• PubChem SID: 162247249
• PubChem CID: 71311588

CALCULATED PROPERTIES

• Acid pKa: 1.7853975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6609479
• LogD (pH = 7.4): 0.98152655
• Log P: 4.0385313
• Molar Refractivity: 83.6142 cm^3
• Polarizability: 32.267223 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: methanol:ammonia solution
• Flash Point: 11 °C; 52 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C15H27O4P · 2NH3

DETAILS

Sigma Aldrich - F1803

Application
Isoprenoid building block
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)