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[ CAS No. 2142-68-9 ] {[proInfo.proName]}

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Chemical Structure| 2142-68-9
Chemical Structure| 2142-68-9
Structure of 2142-68-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2142-68-9 ]

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Product Details of [ 2142-68-9 ]

CAS No. :2142-68-9 MDL No. :MFCD00000560
Formula : C8H7ClO Boiling Point : -
Linear Structure Formula :Cl(C6H4)C(O)CH3 InChI Key :ZDOYHCIRUPHUHN-UHFFFAOYSA-N
M.W : 154.59 Pubchem ID :72864
Synonyms :

Calculated chemistry of [ 2142-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.65
TPSA : 17.07 ?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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.497 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.29 mg/ml ; 0.00835 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0718 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 2142-68-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261 UN#:N/A
Hazard Statements:H302-H315-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2142-68-9 ]

* 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 [ 2142-68-9 ]

[ 2142-68-9 ] Synthesis Path-Downstream   1~11

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  • [ 51304-61-1 ]
  • N-<1-(2-chlorophenyl)propionyl>-4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride [ No CAS ]
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YieldReaction ConditionsOperation in experiment
Ca. 75% With iodine; for 0.0833333h;Microwave irradiation; Green chemistry; CPAT was synthesized (Reaction 1) [22] by reacting 2'-chloroacetophenone (0.05 mol), iodine (0.1 mol) and thiourea (0.1 mol). They were mixed well with mortar-pestle and placed in small conical flask at room temperature. The mixture was then exposed to microwave irradiations for 5 min with 30 s pause at 180 W. Then 100 ml distilled water was added to the mixture and heated in microwave for 5?6 min at 270 W with 1 min pause till the precipitate dissolve. Filter the yellow solution and alkaline it with ammonia solution. Separate out the product and recrystallize with ethyl alcohol followed by diethyl ether and dried under reduced pressure.
66% With iodine; at 100℃; for 8h; General procedure: A mixture of thiourea (50 mmol), the corresponding acetophenone (25 mmol) and iodine (25 mmol) is stirred at 100 °C for 8 h.Then the reaction mixture is cooled, extracted with diethyl ether toremove excess of acetophenone, and then washed with aqueous sodium thiosulfate to remove excess iodine and later with cold water. The crude product is dissolved in hot water, filtered to remove sulphone, and the filtrate is basified with aqueous Na2CO3to yield the corresponding 2-amino-4-(substituted-phenyl)-1,3-thiazole. The crude product is purified by recrystallization from alcohol.
With iodine; at 100℃; for 8h; General procedure: A mixture of thiourea (7, 50 mmol), the corresponding acetophenone (6, 25 mmol) and iodine(25 mmol) is stirred at 100 °C for 8 h. Then the reaction mixture is cooled, extracted with diethylether to remove excess of acetophenone, and then washed with aqueous sodium thiosulfate to remove excess iodine and later with cold water. The crude product is dissolved in hot water, filtered to remove sulphone, and the filtrate is basified with aqueous Na2CO3 to yield the corresponding 2-amino-4-(substituted-phenyl)-1,3-thiazole (5). The crude product is purified by recrystallization from alcohol. The synthesis and spectral data of compounds 5a-i have been reported by us earlier [2]. The data in respect of compounds 5j-l is described here.
  • 5
  • potassium phosphate [ No CAS ]
  • [ 2142-68-9 ]
  • [ 5720-06-9 ]
  • [ 224311-51-7 ]
  • 2-methoxy-2'-acetylbiphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
201 mg (89%) palladium diacetate; In toluene; EXAMPLE 42 Synthesis of 2-methoxy-2'-acetylbiphenyl An oven dried resealable Schlenk tube was evacuated and backfilled with argon and charged with palladium acetate (2.2 mg, 0.01 mmol, 1.0 mol percent), 2-(di-tert-butylphosphino)biphenyl (6.0 mg, 0.020 mmol, 2.0 mol percent), 2-methoxyphenylboronic acid (228 mg, 1.5 mmol), and potassium phosphate (425 mg, 2.0 mmol). The tube was evacuated and backfilled with argon, and toluene (3 mL) and 2'-chloroacetophenone (0.13 mL, 1.0 mmol) were added through a rubber septum. The tube was sealed with a teflon screwcap, and the reaction mixture was heated to 65° C. with stirring until the starting aryl chloride had been completely consumed as judged by GC analysis. The reaction mixture was then diluted with ether (30 mL) and poured into a separatory funnel. The mixture was washed with water (20 mL), and the aqueous layer was extracted with ether (20 mL). The combined organic layers were washed with brine (20 mL), dried over anhydrous magnesium sulfate, filtered, and concentrated. The crude material was purified by flash chromatography on silica gel to afford 201 mg (89percent) of the title compound.
201 mg (89%) palladium diacetate; In toluene; Example 42 Synthesis of 2-methoxy-2'-acetylbiphenyl An oven dried resealable Schlenk tube was evacuated and backfilled with argon and charged with palladium acetate (2.2 mg, 0.01 mmol, 1.0 mol percent), 2-(di-tert-butylphosphino)biphenyl (6.0 mg, 0.020 mmol, 2.0 mol percent), 2-methoxyphenylboronic acid (228 mg, 1.5 mmol), and potassium phosphate (425 mg, 2.0 mmol). The tube was evacuated and backfilled with argon, and toluene (3 mL) and 2'-chloroacetophenone (0.13 mL, 1.0 mmol) were added through a rubber septum. The tube was sealed with a teflon screwcap, and the reaction mixture was heated to 65° C. with stirring until the starting aryl chloride had been completely consumed as judged by GC analysis. The reaction mixture was then diluted with ether (30 mL) and poured into a separatory funnel. The mixture was washed with water (20 mL), and the aqueous layer was extracted with ether (20 mL). The combined organic layers were washed with brine (20 mL), dried over anhydrous magnesium sulfate, filtered, and concentrated. The crude material was purified by flash chromatography on silica gel to afford 201 mg (89percent) of the title compound.
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  • [ 16732-66-4 ]
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  • [ 92-55-7 ]
  • [ 63421-78-3 ]
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  • [ 92-55-7 ]
  • (3'R,4'R)-4'-(2-chlorobenzoyl)-1'-methyl-3'-(5-nitro-2-furyl)spiro[indene-2,2'-pyrrolidine]-1,3-dione [ No CAS ]
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