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[ CAS No. 1086391-06-1 ] {[proInfo.proName]}

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Chemical Structure| 1086391-06-1
Chemical Structure| 1086391-06-1
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Product Details of [ 1086391-06-1 ]

CAS No. :1086391-06-1 MDL No. :MFCD11045401
Formula : C9H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JEPZKKWEBQAHAO-UHFFFAOYSA-N
M.W : 255.07 Pubchem ID :45790261
Synonyms :

Calculated chemistry of [ 1086391-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.07
TPSA : 54.98 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.129 mg/ml ; 0.000506 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.151 mg/ml ; 0.000592 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0365 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.72

Safety of [ 1086391-06-1 ]

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 [ 1086391-06-1 ]

* 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 [ 1086391-06-1 ]
  • Downstream synthetic route of [ 1086391-06-1 ]

[ 1086391-06-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 473416-12-5 ]
  • [ 1086391-06-1 ]
YieldReaction ConditionsOperation in experiment
80% With N-Bromosuccinimide In tetrahydrofuran at 20℃; A mixture of compound 1 (1.7 g, 0.01 mol) and NBS (2.1 g, 0.012 mol) in THF (10 ml) was stirred at r.t. overnight. The mixture was concentrated to yield a residue, to which was added DCM (5 ml). After stirring for 30 min, the solution was filtered to yield compound 2 (1.9 g, 80percent) as a light yellow solid.
Reference: [1] Patent: US2014/128391, 2014, A1, . Location in patent: Paragraph 0392; 0393; 0394
[2] Patent: WO2013/78237, 2013, A1, . Location in patent: Page/Page column 54
  • 2
  • [ 61700-61-6 ]
  • [ 1086391-06-1 ]
Reference: [1] Patent: WO2013/78237, 2013, A1,
[2] Patent: WO2013/78237, 2013, A1,
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