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[ CAS No. 157014-41-0 ] {[proInfo.proName]}

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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| 157014-41-0
Chemical Structure| 157014-41-0
Structure of 157014-41-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157014-41-0 ]

CAS No. :157014-41-0 MDL No. :MFCD05663954
Formula : C16H14BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SGOOUOYLZRYRQG-UHFFFAOYSA-N
M.W : 348.19 Pubchem ID :18981260
Synonyms :

Calculated chemistry of [ 157014-41-0 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.78
TPSA : 55.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0249 mg/ml ; 0.0000715 mol/l
Class : Moderately soluble
Log S (Ali) : -4.32
Solubility : 0.0168 mg/ml ; 0.0000484 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.23
Solubility : 0.000206 mg/ml ; 0.000000593 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.45

Safety of [ 157014-41-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 157014-41-0 ]

* 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 [ 157014-41-0 ]
  • Downstream synthetic route of [ 157014-41-0 ]

[ 157014-41-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 72531-10-3 ]
  • [ 157014-41-0 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 10, p. 2453 - 2463
[2] Patent: WO2011/12577, 2011, A1, . Location in patent: Page/Page column 29; 30
  • 2
  • [ 99-92-3 ]
  • [ 157014-41-0 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 10, p. 2453 - 2463
[2] Patent: WO2011/12577, 2011, A1,
  • 3
  • [ 501-53-1 ]
  • [ 157014-41-0 ]
Reference: [1] Patent: WO2011/12577, 2011, A1,
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