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[ CAS No. 36132-08-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36132-08-8
Chemical Structure| 36132-08-8
Chemical Structure| 36132-08-8
Structure of 36132-08-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36132-08-8 ]

CAS No. :36132-08-8 MDL No. :MFCD03090642
Formula : C8H5Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :JBAQNCIQGHTHGK-UHFFFAOYSA-N
M.W : 274.94 Pubchem ID :623771
Synonyms :

Calculated chemistry of [ 36132-08-8 ]

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 : 1.0
Molar Refractivity : 53.7
TPSA : 15.79 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.31
Solubility : 0.0134 mg/ml ; 0.0000489 mol/l
Class : Moderately soluble
Log S (Ali) : -3.44
Solubility : 0.0993 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.99
Solubility : 0.00284 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.5

Safety of [ 36132-08-8 ]

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 [ 36132-08-8 ]

* 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 [ 36132-08-8 ]
  • Downstream synthetic route of [ 36132-08-8 ]

[ 36132-08-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 51686-78-3 ]
  • [ 1826-67-1 ]
  • [ 36132-08-8 ]
YieldReaction ConditionsOperation in experiment
41% at -40℃; for 0.5 h; To a solution of 2,4-dibromo-l- nitrobenzene (15.0 g, 53.3 mmol) in THF (150 mL), vinylmagnesium bromide (21.0 g, 160 mmol) was added at -40 °C and the reaction mixture was stirred at -40 °C for 30 min. The reaction mixture was poured into saturated solution of NH4C1 (300 mL) and extracted with EtOAc (3 x 300 mL). The organic layer was separated, washed with brine (200 mL), dried over anhydrous Na2S04, and concentrated in vacuo. The crude obtained was purified by column chromatography (silica, 100-200 mesh, 0 to 8percent EtOAc in hexanes) to afford 5,7-dibromo-lH- indole (5.90 g, 41percent) as a brown solid. 1H NMR (400 MHz, DMSO-d6) δ 6.56 (d, = 2.4 Hz, 1H), 7.43-7.52 (m, 2H), 7.78 (s, 1H), 11.57 (brs, 1H).
Reference: [1] Patent: WO2017/20010, 2017, A1, . Location in patent: Paragraph 0211
  • 2
  • [ 120-72-9 ]
  • [ 36132-08-8 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 26, p. 3996 - 3998
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