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[ CAS No. 537050-14-9 ] {[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+
3d Animation Molecule Structure of 537050-14-9
Chemical Structure| 537050-14-9
Chemical Structure| 537050-14-9
Structure of 537050-14-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 537050-14-9 ]

CAS No. :537050-14-9 MDL No. :MFCD03094509
Formula : C9H5BrF4O Boiling Point : -
Linear Structure Formula :- InChI Key :BUNOSKWLVXNWEH-UHFFFAOYSA-N
M.W : 285.03 Pubchem ID :2778787
Synonyms :

Calculated chemistry of [ 537050-14-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.47
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 4.99
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0417 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.109 mg/ml ; 0.000383 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00491 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.02

Safety of [ 537050-14-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 537050-14-9 ]

* 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 [ 537050-14-9 ]
  • Downstream synthetic route of [ 537050-14-9 ]

[ 537050-14-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 208173-24-4 ]
  • [ 537050-14-9 ]
Reference: [1] Patent: WO2009/130232, 2009, A1, . Location in patent: Page/Page column 72
[2] Patent: WO2009/130231, 2009, A1, . Location in patent: Page/Page column 92; 93
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