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[ CAS No. 1220694-86-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1220694-86-9
Chemical Structure| 1220694-86-9
Chemical Structure| 1220694-86-9
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Product Details of [ 1220694-86-9 ]

CAS No. :1220694-86-9 MDL No. :MFCD27959297
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :KOPSDOQUXJXWBM-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :59534747
Synonyms :

Calculated chemistry of [ 1220694-86-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0659 mg/ml ; 0.000277 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.314 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 1220694-86-9 ]

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 [ 1220694-86-9 ]

* 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.

  • Downstream synthetic route of [ 1220694-86-9 ]

[ 1220694-86-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1220694-86-9 ]
  • [ 1220694-88-1 ]
YieldReaction ConditionsOperation in experiment
With water; hydrogen bromide; at 130℃; for 38.0h; An aqueous hydrobromic acid (180 mL) solution of Intermediate 6 (30 g) was stirred at 130 C. for 38 hours. The resulting mixture was stirred at room temperature for approx. 10 minutes followed by the addition of water (300 mL) and the precipitate was collected by filtration and dried to give the title compound (21 g).(Intermediate 7 LCMS: 224.0 (MH+); retention time: 0.63 min; LCMS; condition A)
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