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[ CAS No. 85953-29-3 ] {[proInfo.proName]}

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Chemical Structure| 85953-29-3
Chemical Structure| 85953-29-3
Structure of 85953-29-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 85953-29-3 ]

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Product Details of [ 85953-29-3 ]

CAS No. :85953-29-3 MDL No. :MFCD00173937
Formula : C8H6ClFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YZDLPZNWBRBZMZ-UHFFFAOYSA-N
M.W : 188.58 Pubchem ID :2763551
Synonyms :

Calculated chemistry of [ 85953-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.69
TPSA : 26.3 ?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) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0637 mg/ml ; 0.000338 mol/l
Class : Soluble
Log S (Ali) : -3.77
Solubility : 0.0323 mg/ml ; 0.000171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0803 mg/ml ; 0.000426 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.62

Safety of [ 85953-29-3 ]

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

Application In Synthesis of [ 85953-29-3 ]

* 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 [ 85953-29-3 ]

[ 85953-29-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 13324-11-3 ]
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  • 2
  • [ 544-92-3 ]
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  • [ 127510-96-7 ]
  • 3
  • [ 123-75-1 ]
  • [ 85953-29-3 ]
  • [ 175153-38-5 ]
  • 6
  • [ 110-91-8 ]
  • [ 85953-29-3 ]
  • [ 175153-39-6 ]
YieldReaction ConditionsOperation in experiment
65% With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 120℃; for 5.0h; A mixture of <strong>[85953-29-3]2-chloro-4-fluoro-benzoic acid methyl ester</strong> (3.51 g, 18.6 mmol), morpholine (1.95 mL, 22.3 mmol) and potassium carbonate (5.12 g, 37.1 mmol) in N-methylpyrrolidinone (20 mL) was stirred at 120C for 5h. The reaction was cooled, diluted with ethyl acetate and filtered through Celite. The filtrate was washed four times with water, once with brine, was dried (sodium sulfate) and evaporated. Purification by flash chromatography (SiO2) eluted with 2:8 ethyl acetate : hexanes to provid 2-chloro-4-morpholin-4-yl-benzoic acid methyl ester (3.08 g, 65% yield) as a white solid. . 1H-NMR (CDCl3, 500 MHz) 7.79 (d, 1H), 6.81 (d, 1H), 6.67 (dd, 1H), 3.81 (s, 3H), 3.78 (m, 4H), 3.20 (m, 4H) ppm; MS (FIA) 256.1 (M+H); HPLC (Method A) 3.275 min.
With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 120℃; General procedure: The arylfluoride substrate (26-A) (1 eq.) was diluted in NMP (1 ml.,/ 1.32 mmol). Cyclic amine (1.1 eq.) and potassium carbonate (2 eq.) were added and the mixture was stirred at 120 C overnight. The reaction mixture was allowed to cool to room temperature and was diluted with water. The crude mixture was extracted with ethyl acetate (x3) and the combined organics were washed with water (x2). Organics were dried over magnesium sulfate, filtered and concentrated to dryness. The product was purified by silica gel chromatography (0-50% ethyl acetate in hexanes). (2-Chloro-4-mophiholinophenyl)(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H- pyran-3-yl)amino)-7H-pyrrolo[2,3-^pyrimidin-5~yl)methanone was synthesized according to General Scheme 9, using ((2S,5R)-5-aminotetrahydro-2H-pyran-2-yl)methanol. lH NMR (DMSG~i 400 mHz): delta 12.61 (s, 3 I I ): 8.65 (d; J = 6.98 Hz, 1 1 1 ): 8.23 (s; 1 I I ): 7.50 (s; 1 H); 7,43 (d; J - 8,54 Hz; 1 I I ). 7.07 (s; 1 H); 6,96 id; J - 8,68 Hz, 1 H); 4.65 (t; J = 5.29 Hz; 1 Ft), 4.10-4.15 Cm; 2 H); 3.73-3.75 (m; 4 H); 3.38-3.43 (m; 3 H); 3.26-3.27 (m; 4 H); 3.11 (t; J = 1 .29 H/; 1 H); 2.15-2.20 (m; 1 H); 1 .76-1 .79 (m; 1 FI), 1 ,49-1 ,60 (m; 1 H); 1.33-1.43 (m; 1 H). LCMS | Mu Pi Gamma : 472.
  • 8
  • [ 1453-58-3 ]
  • [ 85953-29-3 ]
  • 2-chloro-4-(5-methylpyrazol-1-yl)benzoic acid methyl ester [ No CAS ]
  • [ 220462-02-2 ]
YieldReaction ConditionsOperation in experiment
7.5%; 56% With potassium hydride; In DMF (N,N-dimethyl-formamide); at 130℃; Under anhydrous conditions a stirred suspension of hexane washed potassium hydride (0.424 g, 10.6 mmol) in 5 mL of dimethylformamide was treated in one portion with 3-methyl pyrazole (0.85 mL, 10.6 mmol). After the gas evolution ceased, <strong>[85953-29-3]2-chloro-4-fluorobenzoic acid methyl ester</strong> (2.0 g, 10.6 mmol) was added to the clear solution. The mixture was heated at 130C for 15 minutes, cooled, and partitioned between ethyl acetate and brine. The organic layer was washed with water and brine, and dried over sodium sulfate. Removal of solvent afforded 2.2 g of a yellow oil consisting of a mixture of 3-methyl and 5-methylpyrazole regioisomers. In addition, about 20% of the acid derived from hydrolysis of the ester was detected by analysis of the NMR spectrum of the crude product. The desired 3-methylpyrazole regioisomer was separated from the 5-methyl isomer of Example 22 by flash chromatography (on silica Merck-60, dichloromethane-hexane 2:1) and was isolated as a white solid (1.55 g, 56%). NMR (DMSO-d6, 400 MHz): delta 2.264 (s, 3H, CCH3), 3.845 (s, 3H, OCH3), 6.40 (d, 1H), 7.865 (dd, 1H), 7.93 (d, 1H), 8.00 (s, 1H), 8.535 (d, 1H). MS (EI, m/z): 250/252 [M]+, 219; The title compound was prepared as described in Example 21, Step A and separated from the 3-methylpyrazole isomer of Example 21 by flash chromatography (on silica Merck-60, eluant: dichloromethane). It was obtained as a white solid (0.20 g, 7.5 %). NMR (DMSO-d6, 400 Mhz): delta 2.425 (s, 3H, CCH3), 3.875 (s, 3H, OCH3), 6.33 (s, 1H), 7.65 (m, 2H), 7.79 (s, 1H), 7.95 (d, 1H). MS (EI, m/z): 250/252 [M]+, 219
REFERENCE EXAMPLE 96 2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid methyl ester and 2-chloro-4-(5-methyl-1H-pyrazol-1-yl)-benzoic acid methyl ester A suspension of hexane washed potassium hydride (0.424 g) in dimethylformamide (5 ml) was treated in one portion with 3-methyl pyrazole (0.85 ml) while stirring.. After the gas evolution ceased, <strong>[85953-29-3]2-chloro-4-fluorobenzoic acid methyl ester</strong> (2.0 g, 10.6) was added to the clear solution and heated at 130C for 15 minutes.. The reaction mixture was cooled to room temperature and partitioned between ethyl acetate and brine.. The organic phase was washed with water, brine, and dried over anhydrous sodium sulfate.. Removal of solvent in vacuo afforded 2.2 g of a yellow oil. (Note: 20% hydrolysis of the ester was detected by analysis of the NMR spectrum of the crude product).. The desired regioisomer 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid methyl ester was isolated from the other isomer (described below) by flash column chromatography on silica gel (Merck 60) eluding with dichloromethane-hexane 2:1) to give 1.55 g of the title compound as a colorless solid. MS (EI m/z: 250/252 (M)+. The 5-regioisomer, namely 2-chloro-4-(5-methyl-1H-pyrazol-1-yl)-benzoic acid methyl ester was isolated from the above flash column chromatography on silica gel (Merck 60) by further eluding with dichloromethane-hexane 2:1 to give 0.20 g of the product as a colorless solid. MS (EI), m/z: 250/252 (M)+.
A suspension of hexane washed potassium hydride (0.424 g) in dimethylformamide (5 ml) was treated in one portion with 3-methyl pyrazole (0.85 ml) while stirring. After the gas evolution ceased, <strong>[85953-29-3]2-chloro-4-fluorobenzoic acid methyl ester</strong> (2.0 g, 10.6) was added to the clear solution and heated at 130 C. for 15 minutes. The reaction mixture was cooled to room temperature and partitioned between ethyl acetate and brine. The organic phase was washed with water, brine,. and dried over anhydrous sodium sulfate. Removal of solvent in vacuo afforded 2.2 g of a yellow oil. (Note: 20% hydrolysis of the ester was detected by analysis of the NMR spectrum of the crude product). The desired regioisomer 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid methyl ester was isolated from the other isomer (described below) by flash column chromatography on silica gel (Merck 60) eluting with dichloromethane-hexane 2:1) to give 1.55 g of the title compound as a colorless solid. MS (EI m/z: 250/252 (M)+. [00283] The 5-regioisomer, namely 2-chloro-4-(5-methyl-1H-pyrazol-1-yl)-benzoic acid methyl ester was isolated from the above flash column chromatography on silica gel (Merck 60) by further eluting with dichloromethane-hexane 2:1 to give 0.20 g of the product as a colorless solid. MS (EI), m/z: 250/252 (M)+.
  • 9
  • [ 85953-29-3 ]
  • [ 208186-84-9 ]
  • 10
  • [ 110-85-0 ]
  • [ 85953-29-3 ]
  • [ 234082-19-0 ]
YieldReaction ConditionsOperation in experiment
With dimethyl sulfoxide; In water; ethyl acetate; Intermediate 34: Methyl 2-chloro-4-(piperazin-1-yl)-benzoate Dimethyl sulfoxide (15 ml) was added to 4.5 g of piperazine to prepare a suspension, and 3.3 g of <strong>[85953-29-3]methyl 2-chloro-4-fluorobenzoate</strong> was added to the suspension. The mixture was stirred at 80 C. for one hr. The temperature of the system was then returned to room temperature. Ethyl acetate (1,000 ml) and 500 ml of water were added thereto. The organic layer was separated, dried over anhydrous magnesium sulfate, and concentrated under the reduced pressure to prepare 3.7 g of the title compound. Physicochemical Properties of Intermediate 34
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