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[ CAS No. 137628-16-1 ] {[proInfo.proName]}

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Chemical Structure| 137628-16-1
Chemical Structure| 137628-16-1
Structure of 137628-16-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 137628-16-1 ]

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Product Details of [ 137628-16-1 ]

CAS No. :137628-16-1 MDL No. :MFCD01764522
Formula : C5H3BrClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :IPCVJZRBMDESEV-UHFFFAOYSA-N
M.W : 208.44 Pubchem ID :2726791
Synonyms :

Calculated chemistry of [ 137628-16-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.97
TPSA : 33.12 ?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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.218 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.694 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.248 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 137628-16-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 137628-16-1 ]

* 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 [ 137628-16-1 ]

[ 137628-16-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 137628-16-1 ]
  • [ 138006-41-4 ]
  • 2
  • [ 4214-79-3 ]
  • [ 137628-16-1 ]
YieldReaction ConditionsOperation in experiment
66% A mixture of 5-CHLORO-2-HYDROXYPYRIDINE (20.1 g, 155.4 MMOL) and bromine (11.9 ml) in acetic acid (250 m) was stirred at r. t. for 2 hours. Then, the solvent was evaporated in vacuo and ethyl acetate (600 ML) and saturated sodium bicarbonate (300 ML) were added. The organic layer was washed with saturated sodium bicarbonate (2X200 ML), brine and was dried (NA2SO4) and concentrated to give a solid that was crystallized from hexane/ diethyl ether. The solid 3-bromo-<strong>[4214-79-3]5-chloro-2-hydroxypyridine</strong> (21.3 g, 66percent) so obtained was used in the subsequent reaction.
With bromine; In water; acetic acid; Step 1: 3-Bromo-<strong>[4214-79-3]5-chloro-2-hydroxypyridine</strong> A mixture of <strong>[4214-79-3]5-chloro-2-hydroxypyridine</strong> (100 g) and bromine (40.1 mL) in acetic acid (400 mL) was stirred at r.t. for 1 h. The mixture was poured into 3 L of water and stirred for 30 min then filtered. The residual solid was washed with 2 L of cold water, air dried and then coevaporated with toluene three times and with benzene two times. The white solid (81 g) so obtained was used in the subsequent reaction.
With bromine; In water; acetic acid; Step 1 3-Bromo-<strong>[4214-79-3]5-chloro-2-hydroxypyridine</strong> A mixture of <strong>[4214-79-3]5-chloro-2-hydroxypyridine</strong> (100 g) and bromine (40.1 mL) in acetic acid (400 mL) was stirred at r.t. for 1 h. The mixture was poured into 3 L of water and stirred for 30 min then filtered. The residual solid was washed with 2 L of cold water, air dried and then coevaporated with toluene three times and with benzene two times. The white solid (81 g) so obtained was used in the subsequent reaction.
4.4 g With bromine; acetic acid; at 20℃; To a stirred solution of <strong>[4214-79-3]5-chloropyridin-2-ol</strong> (4 g, 31 mmol) in acetic acid (35 mL) at room temperature was added bromine (2.55 mL, 49.6 mmol) dropwise. After stirring the reaction mixture for overnight at room temperature, water was added and the mixture was extracted twice with ethyl acetate (2 x 150 mL). The organic layer was washed with water, dried over anhydrous sodium sulfate and was concentrated under reduced pressure to afford crude product. The crude product was purified by column chromatography by using silica (100-200 mesh) using 22percent EtOAc-hexane as eluent to afford the 3-bromo-<strong>[4214-79-3]5-chloropyridin-2-ol</strong> (4.4 g) as yellow solid.
With bromine; In acetic acid; at 20℃; for 48h; 5-CHLORO-2-PYRIDINOL (5.18g, 40MMOL) was dissolved in glacial acetic acid (50ml) and bromine (7. 51 G, 2. 41ml, 47mmol) added. The mixture was stirred at room temperature for 48 hours. Ethyl acetate and water were added and the organic layer washed with water (*3), dried (MGS04) and evaporated. The residue was triturated with diethyl ether and the buff solid filtered and dried (5.59g). 1H NMR (CDCI3) 7.52 (1 H, d J=3Hz), 7.87 (1 H, d J=3Hz).
With bromine; In acetic acid; at 20℃; At room temperature, bromine (1.2 mL, 24 mmol) was added dropwise to a solution of <strong>[4214-79-3]5-chloro-2-pyridinol</strong> (2.9 g, 20 mmol) in glacial acetic acid (25 mL). After stirred at room temperature overnight, ethyl acetate and water were added. The organic layer was washed with water, dried and concentrated. The residue was triturated with diethyl ether and the precipitate was filtered and dried to give the title compound (1.5 g).

  • 3
  • [ 137628-16-1 ]
  • [ 138006-41-4 ]
YieldReaction ConditionsOperation in experiment
81.76 g (89%) With trichlorophosphate; In N,N-dimethyl-formamide; EXAMPLE 3 3-Bromo-2,5-dichloropyridine To a solution of 3-bromo-5-chloropyridin-2-one (84.3 g, 0.404 mol) in DMF (100 mL) was added POCl3 (56.5 mL, 0.61 mol) via dropping funnel over 3 hours at room temperature. The resulting black solution was then heated to 70 C. and allowed to stir for 3 days. After cooling to room temperature, the solution was poured into 1 L of ice/water, filtered, and the solid dried in a vacuum oven to provide 81.76 g (89%) of the desired 3-bromo-2,5-dichloropyridine as an off-white solid, m.p. 39-41 C.: IR(CHCl3) 3867, 3663, 2989, 2734, 1812, 1606, 1547, 1400, 1366, 1230, 1155, 1129, 1074, 1027, 894, 658, 563 cm-1; 1 H NMR (300 MHz, CDCl3) delta 8.0 (d, 1H, J=2.2 Hz), 8.35 (d, 1H, J=2.2 Hz); 13 C NMR (CDCl3) delta 120.43, 130.74, 141.46, 146.64, 148.99; exact mass calculated for C5 H2 NBrCl2 =224.8748; high resolution mass spec. 224.8764.
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