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[ CAS No. 50739-76-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 50739-76-9
Chemical Structure| 50739-76-9
Chemical Structure| 50739-76-9
Structure of 50739-76-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50739-76-9 ]

CAS No. :50739-76-9 MDL No. :MFCD06202693
Formula : C7H7Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :GHUMSGGCKVMYGH-UHFFFAOYSA-N
M.W : 280.95 Pubchem ID :21320495
Synonyms :

Calculated chemistry of [ 50739-76-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.37
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.106 mg/ml ; 0.000376 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.279 mg/ml ; 0.000994 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0758 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.34

Safety of [ 50739-76-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50739-76-9 ]

* 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 [ 50739-76-9 ]
  • Downstream synthetic route of [ 50739-76-9 ]

[ 50739-76-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 606-00-8 ]
  • [ 50739-76-9 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 21, p. 5572 - 5575
  • 2
  • [ 50910-55-9 ]
  • [ 50739-76-9 ]
Reference: [1] Patent: CN104003887, 2016, B, . Location in patent: Paragraph 0028; 0029; 0030
  • 3
  • [ 50739-76-9 ]
  • [ 50910-55-9 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 72, p. 10164 - 10167
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