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[ CAS No. 132705-51-2 ] {[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| 132705-51-2
Chemical Structure| 132705-51-2
Structure of 132705-51-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 132705-51-2 ]

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Product Details of [ 132705-51-2 ]

CAS No. :132705-51-2 MDL No. :MFCD00077412
Formula : C12H24BrF6N3P2 Boiling Point : -
Linear Structure Formula :- InChI Key :CYKRMWNZYOIJCH-UHFFFAOYSA-N
M.W : 466.18 Pubchem ID :2733179
Synonyms :

Calculated chemistry of [ 132705-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.36
TPSA : 36.9 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.41
Log Po/w (WLOGP) : 8.11
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 3.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.57
Solubility : 0.000125 mg/ml ; 0.000000269 mol/l
Class : Poorly soluble
Log S (Ali) : -6.98
Solubility : 0.0000491 mg/ml ; 0.000000105 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.16
Solubility : 3.22 mg/ml ; 0.0069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.99

Safety of [ 132705-51-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P280-P305+P351+P338+P310 UN#:3077
Hazard Statements:H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 132705-51-2 ]

* 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 [ 132705-51-2 ]
  • Downstream synthetic route of [ 132705-51-2 ]

[ 132705-51-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 918871-51-9 ]
  • [ 554-95-0 ]
  • [ 132705-51-2 ]
  • [ 6415-07-2 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 17, p. 3689 - 3701
  • 2
  • [ 128625-52-5 ]
  • [ 2592-95-2 ]
  • [ 94790-37-1 ]
  • [ 143824-78-6 ]
  • [ 132705-51-2 ]
Reference: [1] Patent: US2004/13728, 2004, A1,
  • 3
  • [ 128625-52-5 ]
  • [ 132705-51-2 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 9, p. 2437 - 2446
  • 4
  • [ 6415-07-2 ]
  • [ 132705-51-2 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 9, p. 2437 - 2446
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