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[ CAS No. 58066-85-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 58066-85-6
Chemical Structure| 58066-85-6
Structure of 58066-85-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58066-85-6 ]

CAS No. :58066-85-6 MDL No. :MFCD00133396
Formula : C21H46NO4P Boiling Point : -
Linear Structure Formula :- InChI Key :PQLXHQMOHUQAKB-UHFFFAOYSA-N
M.W : 407.57 Pubchem ID :3599
Synonyms :
HePC;Hexadecyl phosphocholine;Miltefosinum;Miltefosina;Miltefosin;Choline Phosphate Hexadecyl Ester Hydroxide Inner Salt;Miltex;mpavido;Miltefosin CHePCHexadecylphosphocholineHDPCHexadecylphosphorylcholineMiltefosinum;NSC 605583;HPC
Chemical Name :Hexadecyl (2-(trimethylammonio)ethyl) phosphate

Calculated chemistry of [ 58066-85-6 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 20
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.9
TPSA : 68.4 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.26
Log Po/w (XLOGP3) : 6.79
Log Po/w (WLOGP) : 6.75
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 5.45
Consensus Log Po/w : 3.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00193 mg/ml ; 0.00000474 mol/l
Class : Moderately soluble
Log S (Ali) : -8.03
Solubility : 0.00000377 mg/ml ; 0.0000000093 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.2
Solubility : 0.0000255 mg/ml ; 0.0000000625 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.67

Safety of [ 58066-85-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P285-P301+P310-P304+P341-P330-P342+P311-P405-P501 UN#:2811
Hazard Statements:H301-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 58066-85-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 58066-85-6 ]
  • Downstream synthetic route of [ 58066-85-6 ]

[ 58066-85-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 111897-57-5 ]
  • [ 36653-82-4 ]
  • [ 58066-85-6 ]
Reference: [1] Patent: US2007/264206, 2007, A1, . Location in patent: Page/Page column 8
  • 2
  • [ 75-50-3 ]
  • [ 58066-85-6 ]
Reference: [1] Chemistry and Physics of Lipids, 2001, vol. 109, # 2, p. 203 - 207
  • 3
  • [ 36653-82-4 ]
  • [ 58066-85-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2005, vol. 78, # 8, p. 1558 - 1564
[2] Chemistry and Physics of Lipids, 2001, vol. 109, # 2, p. 203 - 207
[3] Die Pharmazie, 1982, vol. 37, # 10, p. 706 - 708
[4] Pharmaceutica Acta Helvetiae, 1958, vol. 33, p. 349,350
  • 4
  • [ 36653-82-4 ]
  • [ 55357-38-5 ]
  • [ 58066-85-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2009, vol. 44, # 12, p. 4970 - 4977
  • 5
  • [ 72358-41-9 ]
  • [ 75-50-3 ]
  • [ 58066-85-6 ]
Reference: [1] Synthesis, 2011, # 5, p. 778 - 782
[2] Pharmaceutica Acta Helvetiae, 1958, vol. 33, p. 349,350
[3] Die Pharmazie, 1982, vol. 37, # 10, p. 706 - 708
  • 6
  • [ 146556-18-5 ]
  • [ 75-50-3 ]
  • [ 58066-85-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2005, vol. 78, # 8, p. 1558 - 1564
  • 7
  • [ 216437-33-1 ]
  • [ 58066-85-6 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 32, p. 5783 - 5784
  • 8
  • [ 75-50-3 ]
  • [ 58066-85-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 9, p. 3433 - 3442
  • 9
  • [ 1301700-47-9 ]
  • [ 58066-85-6 ]
Reference: [1] Synthesis, 2011, # 5, p. 778 - 782
  • 10
  • [ 75-50-3 ]
  • [ 58066-85-6 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 32, p. 5783 - 5784
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