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[ CAS No. 1224724-39-3 ] {[proInfo.proName]}

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Chemical Structure| 1224724-39-3
Chemical Structure| 1224724-39-3
Structure of 1224724-39-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1224724-39-3 ]

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Product Details of [ 1224724-39-3 ]

CAS No. :1224724-39-3 MDL No. :MFCD20487964
Formula : C10H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTBLJEGYYYHKGQ-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :58315919
Synonyms :

Calculated chemistry of [ 1224724-39-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.28
TPSA : 42.09 ?2

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.103 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.192 mg/ml ; 0.000754 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0155 mg/ml ; 0.0000608 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.62

Safety of [ 1224724-39-3 ]

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 [ 1224724-39-3 ]

* 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 [ 1224724-39-3 ]

[ 1224724-39-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1826-67-1 ]
  • [ 158580-57-5 ]
  • [ 1224724-39-3 ]
YieldReaction ConditionsOperation in experiment
33% In tetrahydrofuran; at -60 - -30℃; for 2h;Inert atmosphere; To a solution of <strong>[158580-57-5]methyl 4-bromo-2-nitrobenzoate</strong> (10 g, 38.4 mmol, 1 eq) in 60 mL of dry THF was added vinylmagnesium bromide (1.0 M in THF, 136 mL, 136 mmol, 3.5 eq) dropwise at -60 C under nitrogen. The reaction mixture was stirred at -30 C ~ -40 C for 2h. Then the mixture was treated with saturated aq. NH4Cl (50 mL), the resulting mixture was extracted with EtOAc (50 mL × 3), the combined organic phase was washed with water (50 mL), brine (50 mL), dried over anhydrous Na2SO4, and concentrated. The residue was purified by column chromatography to afford methyl 4-bromoindole-7-carboxylate (3.2 g, 33%). 1HNMR (300 MHz, CDCl3): G 9.98 (br, 1H), 7.76- 7.73 (m, 1 H), 7.39- 7.33 (m, 2 H), 6.67 (s, 1 H), 4.00 (s, 3 H). LCMS: (M-H)-: 251.8
31% General Procedure I-ETTo a solution of <strong>[158580-57-5]methyl 4-bromo-2-nitrobenzoate</strong> (I-XVIIa, 5 g, 19 mmol) in 30 mL of dry THF was added vinylmagnesium bromide (1.0 M in THF, 48 mL, 48 mmol) dropwise at -60 C. under Nitrogen. The reaction mixture was stirred at room temperature overnight. Then the mixture was treated with saturated aq. NH4Cl, the resulting mixture was extracted with EtOAc (50 mL×2), the organic phase was washed with water (100 mL), brine (100 mL), dried over anhydrous Na2SO4, and concentrated. The residue was purified by column chromatography to afford compound I-XVIIb (1.5 g, yield 31%). 1H NMR (400 MHz, CDCl3) delta 9.90 (s, 1H), 7.66 (d, J=8.0 Hz, 1H), 7.52-7.30 (m, 2H), 6.58 (t, J=2.8 Hz, 1H), 3.91 (s, 3H).
30% In tetrahydrofuran; at -60 - -40℃; for 2h; A solution of compound 267b (2.5 g, 9.614 mmol) in tetrahydrofuran (15 mL) was cooled to -60 C, and vinyl magnesium bromide (1.0 M in tetrahydrofuran, 34 mL, 34 mmol, 3.5 equivalents) was added dropwise to the solution under a nitrogen atmosphere. ). The reaction solution was stirred at -40 C for 2 hours. The reaction solution was then treated with a saturated aqueous ammonium chloride solution (30 mL), and the resulting mixture was extracted with ethyl acetate (80 mL × 3).The combined organic phases were washed with water (60 mL), brine (60 mL),It was dried over anhydrous sodium sulfate and then purified by silica gel chromatography (petroleum ether: ethyl acetate = 97: 3) to obtain a white solid compound 267c, which is methyl 4-bromo-1H-indole-7-carboxylic acid (850 mg, 30% yield).
  • 2
  • [ 1224724-39-3 ]
  • [ 1211596-82-5 ]
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