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[ CAS No. 350800-81-6 ] {[proInfo.proName]}

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Chemical Structure| 350800-81-6
Chemical Structure| 350800-81-6
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Product Details of [ 350800-81-6 ]

CAS No. :350800-81-6 MDL No. :MFCD03095013
Formula : C8H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KLQFZHDLYGMBCX-UHFFFAOYSA-N
M.W : 211.06 Pubchem ID :10512663
Synonyms :

Calculated chemistry of [ 350800-81-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.4
TPSA : 41.81 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 : Yes
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.187 mg/ml ; 0.000888 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.572 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0348 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 350800-81-6 ]

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 [ 350800-81-6 ]

* 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 [ 350800-81-6 ]
  • Downstream synthetic route of [ 350800-81-6 ]

[ 350800-81-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 350800-78-1 ]
  • [ 350800-81-6 ]
YieldReaction ConditionsOperation in experiment
36% With hydrogenchloride; titanium(III) chloride In water at 25℃; for 16 h; The title compound from step 1 (3 g, 9.49 mmol) was treated with T1CI3 (7.32 g, 47.45 mmol) in a HCl solution (61.20 g, 167.86 mmol). The reaction mixture was stirred at 25 °C for 16 hr. It was then poured over 2 N aqueous NaOH (150 mL) and extracted with EtOAc (150 mL). The organic phase was dried, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (PE to PE/EA=5/1) to give the title compound (2 g, 36percent) as a gray solid. H NMR (CDC13, 400 MHz) δ 8.10 (br s, 1 H ), 7.09-7.08 (m, 1 H), 7.02 (d, J = 1.4 Hz, 1 H), 6.54 (d, J = 1.4 Hz, 1 H), 6.44-6.43 (m, 1 H), 3.98 (br s, 2H).
Reference: [1] Patent: WO2016/168682, 2016, A2, . Location in patent: Paragraph 0256
[2] European Journal of Medicinal Chemistry, 2001, vol. 36, # 2, p. 165 - 178
  • 2
  • [ 95192-64-6 ]
  • [ 350800-81-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2001, vol. 36, # 2, p. 165 - 178
[2] Patent: WO2016/168682, 2016, A2,
  • 3
  • [ 16533-71-4 ]
  • [ 350800-81-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2001, vol. 36, # 2, p. 165 - 178
  • 4
  • [ 885519-01-7 ]
  • [ 350800-81-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 11, p. 3237 - 3242
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