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[ CAS No. 951626-91-8 ] {[proInfo.proName]}

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Chemical Structure| 951626-91-8
Chemical Structure| 951626-91-8
Structure of 951626-91-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 951626-91-8 ]

CAS No. :951626-91-8 MDL No. :MFCD09817420
Formula : C7H4BrClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DRLODJQNNSYVRH-UHFFFAOYSA-N
M.W : 231.48 Pubchem ID :45790372
Synonyms :

Calculated chemistry of [ 951626-91-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.8
TPSA : 28.68 ?2

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0671 mg/ml ; 0.00029 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.303 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.00952 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 951626-91-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 UN#:2811
Hazard Statements:H301-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 951626-91-8 ]

* 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 [ 951626-91-8 ]

[ 951626-91-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 183208-35-7 ]
  • [ 951626-91-8 ]
YieldReaction ConditionsOperation in experiment
85% With N-chloro-succinimide; dibenzoyl peroxide In N,N-dimethyl-formamide at 20℃; for 18 h; 0.50 g (2.54 mmol) of 5-bromo-lH-pyrrolo[2,3-b]pyridine was dissolved in 10 n L of Ν,Ν-dimethylformamide to which 0.37 g (2.79 mmol) of N-cMorosuccinimide and 0.38 g (2.79 mmol) of dibenzoyl peroxide were added, followed by stirring at room temperature for 18 hours. After extracting with ethyl acetate/distilled water, the organic layer was concentrated under reduced pressure. The residue was separated by column chromatography to give 0.50 g (85.0percent yield) of 5-bromo-3-chloro-lH-pyrrolo[2,3-b] pyridine. 1H NMR (DMSO) δ: 12.24 (br s, 1H), 8.35 (s, 1H), 8.14 (s, 1H), 8.03 (d, 1H), 7.81 (m, 1H), 7.77 (s, 1H), 7.64 (t, 1H)
85% With N-chloro-succinimide In tetrahydrofuran at 20℃; for 24 h; 5 -Bromo-3 -chloro- 1H-pyrrolo[2,3 -bipyridine. To a solution of 5 -bromo- 1H-pyrrolo [2,3 -bjpyridine (5.0 g, 25.4 mmol, 1.0 eq) in THF (100 mL) was added N-chlorosuccinimide (4.0 g,30.4 mmol, 1.2 eq) and the mixture was stirred at room temperature for 24 h. Water (100 mL)was added to the reaction mixture, followed by extraction with EA (3 x 80 mL). The combinedorganic layer was dried over Mg2SO4, filtered and the filtrate was concentrated in vacuo to givea cmde residue, which was purified by silica gel column chromatography (EtOAc/Hexane, 1/5)to afford 5-bromo-3-chloro-1H-pyrrolo[2,3-bjpyridine (5.0 g, 85percent). ‘H NMR (300 MHz,DMSO-d6): 5 12.26 (br, 1H), 8.37 (s, 1H), 8.16 (s, 1H), 7.79 (s, 1H). ESI-MS (m/z): 232.9 (M-t-H).
Reference： [1] Journal of Organic Chemistry, 2018, vol. 83, # 2, p. 930 - 938
[2] Patent: WO2016/129933, 2016, A2, . Location in patent: Page/Page column 48
[3] Patent: WO2019/10295, 2019, A1, . Location in patent: Page/Page column 155; 156
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