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[ CAS No. 36865-41-5 ] {[proInfo.proName]}

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Chemical Structure| 36865-41-5
Chemical Structure| 36865-41-5
Structure of 36865-41-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36865-41-5 ]

CAS No. :36865-41-5 MDL No. :MFCD02258473
Formula : C4H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :CEVMYGZHEJSOHZ-UHFFFAOYSA-N
M.W : 153.02 Pubchem ID :524551
Synonyms :

Calculated chemistry of [ 36865-41-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.3
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.35
Solubility : 6.89 mg/ml ; 0.045 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 15.6 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.34 mg/ml ; 0.00877 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 36865-41-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 36865-41-5 ]

* 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 [ 36865-41-5 ]

[ 36865-41-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 36865-41-5 ]
  • [ 36138-76-8 ]
  • [ 909406-81-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile;Heating / reflux; The mixture of <strong>[36138-76-8]5-bromo-2-methyl-phenol</strong> [36138-76-8] (11.5 g, 61.5 mmol), 1-bromo-3-methoxy-propane (14.1 g, 92.2 mmol; Matrix Scientific 007519) and anhydrous K2CO3 (12.7 g, 92.2 mmol) in acetonitrile (200 mL) is refluxed overnight with stirring. After cooling to RT, the mixture is filtered and the combined filtrates are concentrated in vacuo. Purification by flash chromatography on silica gel (n-hexane/EtOAc 95:5) gives the title compound as colorless oil. Rf (n-hexane/EtOAc 9:1): 0.68. Rf (CH2Cl2/acetone 98:2): 0.59. MS: [M]+259.0/261.0.
  • 2
  • [ 36865-41-5 ]
  • [ 15944-34-0 ]
  • [ 777935-09-8 ]
YieldReaction ConditionsOperation in experiment
72% A suspension of 300 mg (1.66 mmole) OF7-CHLORO-LH- [1, 8] naphthyridin-2-one (J. ORG. Chem. 1990, 55, 4744-4750) in 5 ML of anhydrous DMF was cooled to 0 C in an ice bath under a N2 atmosphere. A solution of 1.0 M lithium bis (trimethylsilyl) amide in THF (2.0 mL, 2.0 mmole) was added in a dropwise fashion. After stirring at 0 C for 5 min. , 381 mg (2.49 mmole) of 1-bromo-3-methoxypropane was added. The ice bath was removed, and the reaction mixture was stirred at room temperature for 5 min. An additional 5 ML of anhydrous DMF was added, and the heterogeneous mixture was stirred at room temperature for 18 hr. The reaction mixture was diluted with EtOAc, and washed with H20 (3x) and brine. The organic layer was dried over MGS04, filtered, and concentrated. Purification by flash column chromatography (SIO2, 40% EtOAc/hexanes gradient to 60% EtOAc/hexanes) gave 304 mg (72 %) of 7-chloro- 1-(3-methoxypropyl)-1H-[1,8]naphthyridin-2-one. MS : NEZ 253. 1,255. 1 (M+I)
  • 3
  • [ 50820-65-0 ]
  • [ 36865-41-5 ]
  • [ 911114-51-7 ]
YieldReaction ConditionsOperation in experiment
5.8 g To a solution of <strong>[50820-65-0]methyl 1H-indole-6-carboxylate</strong> (5.0 g) in N,N-dimethylformamide (40 mL) was added drop bydrop 60% oil-based sodium hydride (1.37 g) under ice-cooling, and then the mixture was stirred at room temperaturefor 15 minutes. Then, thereto was added dropwise a solution of 1-bromo-3-methoxypropane (5.24 g)in N,N-dimethylformamide (10 mL) under ice-cooling, and then thereto was added potassium iodide (948 mg),and the mixture was stirred at room temperature for 3 hours. To the reaction mixture was sequentially addedethyl acetate and water under ice-cooling, and the organic layer was separated. The organic layer was washedwith water twice and saturated saline, dried over sodium sulfate, and then concentrated under reduced pressure.The resulting residue was purified by silica gel column chromatography (eluent: n-hexane/ethyl acetate =9/1→4/1) to give methyl 1-(3-methoxypropyl)-1H-indole-6-carboxylate [REx(6-1)] (5.8 g) as a colorless oil.APCI-MS m/z: 248[M+H]+.
5.8 g To a solution of <strong>[50820-65-0]methyl 1H-indole-6-carboxylate</strong>(5.0 g) in N,N-dimethylformamide (40 mE) was added drop by drop 60% oil-based sodium hydride (1.37 g) under ice- cooling, and then the mixture was stirred at room temperature for 15 minutes. Then, thereto was added dropwise a solution of 1 -bromo-3-methoxypropane (5.24 g) in N,N-dimethylformamide (10 mE) under ice-cooling, and then thereto was added potassium iodide (948 mg), and the mixture was stirred at room temperature for 3 hours. To the reaction mixture was sequentially added ethyl acetate and water under ice-cooling, and the organic layer was separated. The organic layer was washed with water twice and saturated saline, dried over sodium sulfate, and then concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography (eluent: n-hexane/ethyl acetate=9/1 -4/1) to give methyl 1 -(3-methoxypropyl)-1 H-indole-6-carboxy- late [REx(6-1’)] (5.8 g) as a colorless oil.10252] APCI-MS mlz: 248 [M+H].
To a solution of <strong>[50820-65-0]methyl indole-6-carboxylate</strong> (5.0 g, 28.5 mmol) in DMF (25 mL) is added under nitrogen, NaH-60% dispersion in oil (1.25 g, 31.3 mmol), the mixture is heated at 6OC for 2 h, cooled to RT and 1-bromo-3-methoxypropane (8.7 g, 57.0 mmol) is added. The mixture is further stirred at 60C overnight. The crude mixture is poured into an aqueous solution of NH4CI and diluted with CH2CI2. The layers are separated and the aqueous one extracted twice with CH2CI2. The combined organic extracts are washed with water, dried over Na2SO4, filtered and concentrated to give the title product. MS (LC-MS): 248.0 [M+H]+; tR (HPLC, Macherey-Nagel Nucleosil C18 column, 10-100% CH3CN/H2O/5 min, 100% CH3CN/3 min, CH3CN and H2O containing 0.1% TFA, flow: 1.5 ml/min): 5.69 min.
  • 4
  • [ 36865-41-5 ]
  • [ 858629-06-8 ]
  • [ 1613515-76-6 ]
  • [ 1613515-77-7 ]
YieldReaction ConditionsOperation in experiment
47%; 17% General procedure: 5-Chloro-3-iodo-indazole (1.0 g, 3.6 mmol) was stirred in DMF (8 mL) at 0 C. under N2. NaH (60%, 159 mg, 3.96 mmol) was added, and the reaction stirred 45 min. Iodomethane (260 μL, 4.14 mmol) was added, and the reaction stirred 45 min while warming to rt. The solution was quenched with MeOH and concentrated. Purification by silica gel chromatography (10%-40% EtOAc/hexanes gave two isomers: _The title compounds were prepared from 5-fluoro-3-iodo-indazole and 1-bromo-3-methoxypropane according to the procedure for Preparation 4A and 4B. [0275] 5-fluoro-3-iodo-1-(methoxypropyl)-1H-indazole (47%) was isolated as the major isomer eluting first. 1H NMR (400 MHz, CDCl3): δ 2.12-2.19 (2H, m), 3.23-3.33 (5H, m), 4.48 (2H, t, J=6.6 Hz), 7.09 (1H, dd, J=8.3, 2.3 Hz), 7.18 (1H, td, J=8.9, 2.4 Hz), 7.38 (1H, dd, J=9.1, 4.0 Hz). [M+H] calc'd for C11H12FIN2O, 335. found 335. [0276] 5-fluoro-3-iodo-2-(methoxypropyl)-2H-indazole (17%) was isolated as the minor isomer eluting second. 1H NMR (400 MHz, CDCl3): δ 2.21-2.28 (2H, m), 3.34-3.39 (5H, m), 4.60 (2H, t, J=7.0 Hz), 7.00 (1H, dd, J=8.7, 2.4 Hz), 7.10 (1H, td, J=9.1, 2.4 Hz), 7.64 (1H, dd, J=9.2, 4.5 Hz). [M+H] calc'd for C11H12FIN2O, 335. found 335.
  • 5
  • [ 36865-41-5 ]
  • [ 34334-96-8 ]
  • C8H13N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% With potassium carbonate; In N,N-dimethyl-formamide; at 120℃; for 0.5h;Sealed tube; General procedure: Bromo-3-methoxypropane (1.20 mL, 10.51 mmol) was added at rt to a mixture of 5 - nitro-lH-pyrazole (1.00 g, 8.84 mmol), K2C03 (2.35 g, 17.00 mmol) in DMF (10 mL). This reaction was stirred in a sealed tube at 120 C using one single mode microwave (Biotage Initiator EXP 60) with a power output ranging from 0 to 400 W for 30 min. Then, water was added and this mixture was extracted twice with EtOAc. The organic layers were mixed, dried over MgS04, filtered and the solvent was evaporated until dryness. The residue was purified by column chromatography on silica gel (Irregular SiOH, 40 muiotaeta, 80 g, mobile phase: gradient from 70% heptane, 29% EtOAc, 1% MeOH (+10% NH4OH) to 40% heptane, 52% EtOAc, 8% MeOH (+10% NH4OH)). The pure fractions were collected and the solvent was evaporated until dryness to give 1.39 g of intermediate 56 (85% yield) and 267 mg of intermediate 56' (16% yield). These intermediates were used as it in the next step
  • 6
  • [ 36865-41-5 ]
  • [ 34334-96-8 ]
  • 1-(3-methoxypropyl)-5-methyl-3-nitro-1H-pyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate; In acetonitrile; at 65℃; Add acetonitrile (56 mL) to a mixture of 5-methyi-3-nitro-1H-pyrazoie (3.0 g, 22 mniol), potassium carbonate (6.2 g, 2.0 eq), and I -bromo-3-methoxypropane (3.8 g, 1.1 eq). Stir at 65 C overnight. Cool to EtOAc (50 mE) and filter. Concentrate the filtrate in vacuo. Subject the residue to normal phase chromatography, eluting with 35% EtOAc in hexanes, to give the title compound (3.3 g, 70%). MS (ES) ,n/z 200 (M-fH).
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