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[ CAS No. 38940-62-4 ] {[proInfo.proName]}

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Chemical Structure| 38940-62-4
Chemical Structure| 38940-62-4
Structure of 38940-62-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38940-62-4 ]

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Product Details of [ 38940-62-4 ]

CAS No. :38940-62-4 MDL No. :MFCD03086033
Formula : C7H6BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LDBPZEQZCOUYFT-UHFFFAOYSA-N
M.W : 200.03 Pubchem ID :820423
Synonyms :

Calculated chemistry of [ 38940-62-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.13
TPSA : 29.96 ?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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.17 mg/ml ; 0.00585 mol/l
Class : Soluble
Log S (Ali) : -1.46
Solubility : 6.99 mg/ml ; 0.0349 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.121 mg/ml ; 0.000605 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 38940-62-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 38940-62-4 ]

* 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 [ 38940-62-4 ]

[ 38940-62-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 38940-62-4 ]
  • [ 1520-70-3 ]
  • [ 75-16-1 ]
  • [ 1255871-17-0 ]
YieldReaction ConditionsOperation in experiment
A mixture of 1~(5-bromo-pyridin-3-yl)-ethanone (200 mg. 1.000 mmol), ethanesuifonamide (136 mg, 1.250 mmol) and titanium(IV) isopropoxide (586 mul_, 2.0 mmol) in toluene (20 ml) was heated to reflux for 8 h. After concentration, the residue was dissolved in THF (5 ml). A solution of methylmagnesium bromide (1000 mul, 3.00 mmol) was added dropwise at - 50 0C. The resulting mixture was slowly warmed up to room temperature over a course of 2 h. The mixture was stirred at this temperature overnight and quenched with NH4CI solution. After filtration, wash with CH2CI? and concentration, the residue was purified by flash column (Ethyl acetate / heptane, v/v, 10percent to 50percent) and yielded a yellow oil (35 mg). ESI-MS mlz: 309.1 [M+1]f. Retention time "1.22 mialpha 'H NMR (400 MHz, CDCI3): delta 1.43 (t, J * 7.4 Hz, 3H), 1.84 (s. 6H), 2.98 (q, J s 7.4 Hz, 2H)1 5.07 (brs, 1H), 8.04 (s. 1H). 8.66 (s, 1H), 8.77 (s. 1H).
  • 2
  • [ 38940-62-4 ]
  • [ 1520-70-3 ]
  • [ 1427587-76-5 ]
YieldReaction ConditionsOperation in experiment
With titanium(IV) isopropylate; In toluene; at 110℃; Intermediate A-49 N-(2-(5-Bromopyridin-3-yl)propan-2-yl)<strong>[1520-70-3]ethanesulfonamide</strong>A flask was charged with l-(5-bromopyridin-3-yl)ethanone (0.5 g, 2.5 mmol), <strong>[1520-70-3]ethanesulfonamide</strong> (0.341 g, 3.12 mmol) and toluene (25 mL), then titanium tetra- isopropoxide (1.42 g, 5 mmol) was added dropwise. The reaction mixture was heated to 110 °C over night and then concentrated in vacuo to give the imine intermediate (0.73 g) as a light brown oil. A part of this the imine intermediate (0.4 g) was dissolved in THF (10 mL) and the mixture was cooled down to -78 °C. A 3 M solution of methylmagnesium bromide in ether (1.14 mL, 3.43 mmol) was added dropwise at this temperature and the resulting mixture was stirred at -70 °C for 3 h. It was then allowed to warm up to 0 °C before being quenched with a saturated NH4C1 solution (10 mL). The resulting suspension was filtered and the filtrate was extracted with DCM (2 x 30 mL). Combined organics were dried over Na2S04, filtered and evaporated to dryness. The residue was purified by silica gel flash chromatography eluting with a 0 to 5percent MeOH-DCM gradient to give the title compound (0.1 g, 17 percent) as a yellow oil which was used with no further purification. MS: 307.1 and 309.1 (M+H+).
  • 3
  • [ 38940-62-4 ]
  • [ 1108724-32-8 ]
YieldReaction ConditionsOperation in experiment
36% With (bis-(2-methoxyethyl)amino)sulfur trufluoride; In dichloromethane; at 60.0℃;Sealed tube; Heat the mixture of l-(5-bromopyridin-3-yl)ethanone (500 mg, 2.5 mmol), bis-(2-methoxyethyl)aminosulfur trifluoride (BAST, 2.2 g, 10 mmol) in dichloromethane (8 mL) in a sealed tube at 60C overnight. TLC (PE:EtOAc=l :l) shows the reaction is complete. Concentrate the mixture, purify the residue by flash chromatography (silica gel, PE:EtOAc=l :1) to afford the title compound (200 mg, 36%). MS: (M+1): 222/224.
36% With (bis-(2-methoxyethyl)amino)sulfur trufluoride; In dichloromethane; at 60.0℃;Sealed tube; Heat the mixture of 1-(5-bromopyridin-3-yl)ethanone (500 mg, 2.5 mmol), bis-(2-methoxyethyl)aminosulfur trifluoride (BAST, 2.2 g, 10 mmol) in dichloromethane (8 mL) in a sealed tube at 60 C. overnight. TLC (PE:EtOAc=1:1) shows the reaction is complete. Concentrate the mixture, purify the residue by flash chromatography (silica gel, PE:EtOAc=1:1) to afford the title compound (200 mg, 36%). MS: (M+1): 222/224.
With diethylamino-sulfur trifluoride; In dichloromethane; at 50.0℃; for 18.0h; Step 1. 3-Bromo-5-(l,l-difluoroethyl)pyridine To a stirred solution of l-(5-bromopyridin-3-yl)ethanone (2.4 g, 12 mmol) in 24 mL of CH2CI2 was added DAST (15.5 mL, 96 mmol) dropwise over a period of 10 min. The mixture was heated to 50 C for 18 h. The mixture was cooled to RT and carefully poured into ice-cold 2N NaOH. The layers were separated and the aqueous phase was extracted with CH2CI2. The organic phases were combined, dried over a2S04, and the solvent was removed in vacuo. The crude product was chromatographed on an 80g S1O2 column using 0-30% EtOAc:hexane over 30 min at 60 mL/min. Fractions containing product were combined and the solvents were removed in vacuo to give the title compound. LCMS m/z (M+H)+ = 223.9.
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