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[ CAS No. 51054-99-0 ] {[proInfo.proName]}

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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 51054-99-0
Chemical Structure| 51054-99-0
Chemical Structure| 51054-99-0
Structure of 51054-99-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51054-99-0 ]

CAS No. :51054-99-0 MDL No. :MFCD17011773
Formula : C9H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HYSNMDQIDZNCAC-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :15326674
Synonyms :

Calculated chemistry of [ 51054-99-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.61
TPSA : 39.19 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.769 mg/ml ; 0.00315 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.78 mg/ml ; 0.00727 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0415 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 51054-99-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H226-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51054-99-0 ]

* 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 [ 51054-99-0 ]
  • Downstream synthetic route of [ 51054-99-0 ]

[ 51054-99-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3430-22-6 ]
  • [ 105-58-8 ]
  • [ 51054-99-0 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 8, p. 1713 - 1715
[2] Journal of the American Chemical Society, 2008, vol. 130, # 45, p. 15157 - 15166
[3] Tetrahedron, 2011, vol. 67, # 32, p. 5806 - 5810
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