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[ CAS No. 182924-36-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 182924-36-3
Chemical Structure| 182924-36-3
Structure of 182924-36-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 182924-36-3 ]

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Product Details of [ 182924-36-3 ]

CAS No. :182924-36-3 MDL No. :MFCD07368893
Formula : C6H5BrClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :YJOULMMJZAADRY-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :6424661
Synonyms :

Calculated chemistry of [ 182924-36-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.08
TPSA : 12.89 ?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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.188 mg/ml ; 0.000911 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.08 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0258 mg/ml ; 0.000125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 182924-36-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 182924-36-3 ]

* 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 [ 182924-36-3 ]

[ 182924-36-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16874-34-3 ]
  • [ 182924-36-3 ]
  • [ 919361-16-3 ]
  • 2
  • [ 21543-49-7 ]
  • [ 182924-36-3 ]
YieldReaction ConditionsOperation in experiment
85% With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 4.75h;Inert atmosphere; Synthesis 265-(Bromomethyl)-2-chloropyridine (26).To a solution of (6-chloropyridin-3-yl)methanol (1 .005 g, 7.0 mmol, 1 eq) in dry DCM(20 ml.) CBr4 (99%, 2.885 g, 8.6 mmol, 1 .2 eq) was added. This solution was cooled to 0C and then Ph3P (2.297 g, 8.7 mmol, 1 .2 eq) was added. The reaction mixture was stirred at 0C for 15 minutes under nitrogen atmosphere and then it was allowed to warm to room temperature. After 4.5 hours the reaction mixture was treated with 20 ml. of water and extracted with DCM. The combined organic extracts were dried over anhydrous Na2S04, filtered and the solvent was removed in vacuo. The residue was purified by flash chromatography on silica gel (n-Hex/EtOAc 9: 1 ) to afford 1 .231 g of 26 as white solid (85%).0.33 (n-Hex/EtOAc 9:1 ). 1 H NMR (400 MHz, CDCI3) δ 8.40 (d, J = 2.5 Hz, 1 H), 7.70 J = 8.2, 2.6 Hz, 1 H), 7.33 (d, J = 8.3 Hz, 1 H), 4.44 (s, 2H); 13C NMR (100 MHz, CDCI3) 5 151.4, 149.6, 139.5, 132.8, 124.6, 28.5; ESI MS m/z: calcd. for C6H6BrCIN [/W+H]+ 205.9, found: 205.9, 207.9, 209.9.
76.65% With phosphorus tribromide; In dichloromethane; at 0 - 20℃; for 3h; To a stirred solution of (6-chloropyridin-3-yl)methanol (2 g, 13.93 mmol) in dry DCM (40 ml), PBr3 (1.6 ml, 16.71 mmol) was added dropwise at 0C. The reaction mixture was stirred at ambient temperature for 3h. The progress of the reaction was monitored by TLC (3:7, Ethyl acetate: pet. ether). After completion of the reaction the reactionmixture was cooled o room temperature and quenched with aqueous 10% NaHCO3 solution (30 ml) and extracted with DCM (3 X 50 ml). The combined organic layer was dried over anhydrous sodium sulfate and removed under reduced pressure. The crude was purified by column chromatography (60-120 mesh silica gel) using 8% Ethyl acetate in pet ether as eluent to yield pure 5-(bromomethyl)-2-chloropyridine (2.2 g,76.65%) as a yellow oil.
62% With carbon tetrabromide; 1,3-bis-(diphenylphosphino)propane; In dichloromethane; (6-chloro-3-pyridinyl)-methanol (1.0 eq.) was taken up in dichloromethane and stirred overnight with carbon tetrabromide (1.5 eq.) and 1,3-bis(diphenylphosphino)propane (0.75 eq.) Ether was added to the solution and filtration followed by concentration of the filtrate afforded (6-chloro-3-bromomethyl) pyridine in 62% yield.
62% With carbon tetrabromide; 1,3-bis-(diphenylphosphino)propane; In dichloromethane; (6-Chloro-3-pyridinyl)-methanol (1.0 eq.) was taken up in dichloromethane and stirred overnight with carbon tetrabromide (1.5 eq.) and 1,3-bis(diphenylphosphino)propane (0.75 eq.). Ether was added to the solution and filtration followed by concentration of the filtrate afforded (6-chloro-3-bromomethyl)pyridine in 62% yield.
60% With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 16h; To a solution of 19-3B (115 mg, 0.804 mmol) in DCM (3 mL) was added carbon tetrabromide (320 mg, 0.965 mmol), triphenylphosphine (210 mg, 0.965 mmol), and stirred at 0 C to RT for 16 hr. The reaction mixture was diluted with excess DCM (20 mL), washed with water (20 mL), brine (10 mL) and dried over Na2S04, and the organic phase was concentrated under reduced pressure. Obtained crude compound was purified using silica gel chromatography (8% EtOAc in hexanes) to afford 19- 4B (100 mg, 0.48 mmol, yield 60%). MS (ESI): m/z 206.0 (M-l)+.
0.49 g With phosphorus tribromide; In dichloromethane; at 0 - 30℃; for 1.5h;Inert atmosphere; To a solution of 2-chloro-5-hydroxymethylpyridine (0.45 g, 0.003 mole) in DCM (10 mL) at 0 C under N2, was added phosphorus tribromide (0.44 mL, 0.0037 mole) drop wise. Reaction mixture was warmed to RT and stirred for 1.5 hours. The reaction mixture was diluted with DCM (75 mL), treated with saturated aqueous sodium bicarbonate (20 mL). Organic layer was washed with water (20 mL), brine solution (20 mL) and dried over Na2S04 and concentrated under vacuum to obtain the title compound. Yield: 0.49 g; lH - NMR (CDC13, 400 MHz) δ ppm: 4.35 (s, 2H), 7.32 - 7.34 (d, J = 8.2 Hz, 1H), 7.69 - 7.71 (dd, J = 2.2, 7.9 Hz, 1H), 8.40 - 8.41 (d, J = 1.7 Hz, 1H); Mass (m/z): 205.9, 208.0 (M+H)+.

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