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[ CAS No. 700871-88-1 ] {[proInfo.proName]}

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Chemical Structure| 700871-88-1
Chemical Structure| 700871-88-1
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Product Details of [ 700871-88-1 ]

CAS No. :700871-88-1 MDL No. :MFCD08063188
Formula : C9H5Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :FARNFRFWNKSWAN-UHFFFAOYSA-N
M.W : 286.95 Pubchem ID :18931869
Synonyms :

Calculated chemistry of [ 700871-88-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.14
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.57
Solubility : 0.00778 mg/ml ; 0.0000271 mol/l
Class : Moderately soluble
Log S (Ali) : -3.66
Solubility : 0.0626 mg/ml ; 0.000218 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.00115 mg/ml ; 0.00000399 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 700871-88-1 ]

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

Application In Synthesis of [ 700871-88-1 ]

* 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 [ 700871-88-1 ]

[ 700871-88-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 700871-86-9 ]
  • [ 700871-88-1 ]
YieldReaction ConditionsOperation in experiment
75% With lithium bromide In acetonitrile at 55℃; for 8 h; under nitrogen The product of Preparation 20 (3.15 g, 8.8 mmol) and LiBr (7.7 g, 88.5 mmol) are dissolved in 100 mL OF CH3CN and the mixture is heated at 55 °C for 8 h under nitrogen. The reaction mixture is cooled to RT and evaporated to a slurry. The crude mixture is diluted with EtOAc (30 mL) and washed with saturated NAHC03 solution. The organic phase is separated and extracted with saturated brine, dried (NA2S04), filtered, and evaporated to a solid mass. The crude product is purified by MPLC on silica gel (25percent ETOAC/HEXANES) to yield the title compound, 1.9 g (75percent), as white solid. MS ES+ m/e 287.8 (M+1).
Reference: [1] Patent: WO2004/48383, 2004, A1, . Location in patent: Page 51
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