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[ CAS No. 50548-45-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 50548-45-3
Chemical Structure| 50548-45-3
Chemical Structure| 50548-45-3
Structure of 50548-45-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50548-45-3 ]

CAS No. :50548-45-3 MDL No. :MFCD00094238
Formula : C12H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :WUYYVOWEBMOELQ-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :190542
Synonyms :

Calculated chemistry of [ 50548-45-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.42
TPSA : 13.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.57
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00285 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00666 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.82
Solubility : 0.000374 mg/ml ; 0.00000151 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72

Safety of [ 50548-45-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50548-45-3 ]

* 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 [ 50548-45-3 ]
  • Downstream synthetic route of [ 50548-45-3 ]

[ 50548-45-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 50548-37-3 ]
  • [ 50548-45-3 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 1365,1369
[2] Patent: JP2018/90561, 2018, A,
  • 2
  • [ 50548-38-4 ]
  • [ 50548-45-3 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 1365,1369
[2] Patent: JP2018/90561, 2018, A,
  • 3
  • [ 450412-29-0 ]
  • [ 50548-45-3 ]
Reference: [1] Patent: KR2016/28524, 2016, A,
[2] Patent: WO2016/198144, 2016, A1,
[3] Patent: WO2017/71791, 2017, A1,
[4] Patent: TW2017/31839, 2017, A,
  • 4
  • [ 5720-06-9 ]
  • [ 50548-45-3 ]
Reference: [1] Patent: KR2016/28524, 2016, A,
[2] Patent: WO2016/198144, 2016, A1,
[3] Patent: WO2017/71791, 2017, A1,
[4] Patent: TW2017/31839, 2017, A,
  • 5
  • [ 667937-51-1 ]
  • [ 50548-45-3 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5783,5784
  • 6
  • [ 50548-39-5 ]
  • [ 50548-45-3 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 1365,1369
  • 7
  • [ 3693-22-9 ]
  • [ 50548-45-3 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5783,5784
  • 8
  • [ 50548-43-1 ]
  • [ 50548-45-3 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 1365,1369
  • 9
  • [ 2688-84-8 ]
  • [ 50548-45-3 ]
Reference: [1] Patent: JP2018/90561, 2018, A,
  • 10
  • [ 143359-96-0 ]
  • [ 50548-45-3 ]
Reference: [1] Patent: JP2018/90561, 2018, A,
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