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[ CAS No. 51933-78-9 ] {[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+
3d Animation Molecule Structure of 51933-78-9
Chemical Structure| 51933-78-9
Chemical Structure| 51933-78-9
Structure of 51933-78-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51933-78-9 ]

CAS No. :51933-78-9 MDL No. :MFCD03411571
Formula : C6H6BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :CFBYLVDSPYTKPR-UHFFFAOYSA-N
M.W : 204.09 Pubchem ID :11424251
Synonyms :

Calculated chemistry of [ 51933-78-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.66
TPSA : 38.19 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.187 mg/ml ; 0.000915 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.3 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0851 mg/ml ; 0.000417 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 51933-78-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501 UN#:1759
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51933-78-9 ]

* 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 [ 51933-78-9 ]
  • Downstream synthetic route of [ 51933-78-9 ]

[ 51933-78-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 51933-78-9 ]
  • [ 13466-38-1 ]
  • [ 85330-62-7 ]
  • [ 98627-15-7 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 7, p. 1373 - 1384
  • 2
  • [ 51933-78-9 ]
  • [ 1052138-94-9 ]
Reference: [1] Patent: US2014/93505, 2014, A1,
[2] Patent: EP2719697, 2014, A1,
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