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[ CAS No. 128625-52-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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| 128625-52-5
Chemical Structure| 128625-52-5
Structure of 128625-52-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 128625-52-5 ]

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Product Details of [ 128625-52-5 ]

CAS No. :128625-52-5 MDL No. :MFCD00077411
Formula : C18H28F6N6OP2 Boiling Point : -
Linear Structure Formula :- InChI Key :VIAFLMPQBHAMLI-UHFFFAOYSA-N
M.W : 520.39 Pubchem ID :2724699
Synonyms :

Calculated chemistry of [ 128625-52-5 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 12.0
Num. H-bond donors : 0.0
Molar Refractivity : 129.54
TPSA : 76.84 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.81
Log Po/w (WLOGP) : 7.59
Log Po/w (MLOGP) : 4.06
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.23
Solubility : 0.0000307 mg/ml ; 0.0000000591 mol/l
Class : Poorly soluble
Log S (Ali) : -8.23
Solubility : 0.00000305 mg/ml ; 0.0000000059 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.742 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.61

Safety of [ 128625-52-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 128625-52-5 ]

* 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 [ 128625-52-5 ]
  • Downstream synthetic route of [ 128625-52-5 ]

[ 128625-52-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 875639-86-4 ]
  • [ 128625-52-5 ]
  • [ 124-40-3 ]
  • [ 875639-87-5 ]
  • [ 6415-07-2 ]
Reference: [1] Patent: US2006/30583, 2006, A1, . Location in patent: Page/Page column 132-133
  • 2
  • [ 1149-26-4 ]
  • [ 128625-52-5 ]
  • [ 6415-07-2 ]
  • [ 126814-51-5 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 9, p. 2437 - 2446
  • 3
  • [ 2592-95-2 ]
  • [ 128625-52-5 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 2003, vol. 178, # 2, p. 299 - 309
  • 4
  • [ 6415-07-2 ]
  • [ 2592-95-2 ]
  • [ 128625-52-5 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 2, p. 205 - 208
  • 5
  • [ 128625-52-5 ]
  • [ 2592-95-2 ]
  • [ 94790-37-1 ]
  • [ 143824-78-6 ]
  • [ 132705-51-2 ]
Reference: [1] Patent: US2004/13728, 2004, A1,
  • 6
  • [ 128625-52-5 ]
  • [ 132705-51-2 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 9, p. 2437 - 2446
  • 7
  • [ 35700-40-4 ]
  • [ 128625-52-5 ]
  • [ 4490-81-7 ]
  • [ 196799-45-8 ]
Reference: [1] Patent: US6011059, 2000, A,
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