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[ CAS No. 1453-58-3 ] {[proInfo.proName]}

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Chemical Structure| 1453-58-3
Chemical Structure| 1453-58-3
Structure of 1453-58-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1453-58-3 ]

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Product Citations

Product Details of [ 1453-58-3 ]

CAS No. :1453-58-3 MDL No. :MFCD00005240
Formula : C4H6N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XKVUYEYANWFIJX-UHFFFAOYSA-N
M.W : 82.10 Pubchem ID :15073
Synonyms :
3-MP

Calculated chemistry of [ 1453-58-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.55
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 3.61 mg/ml ; 0.044 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 13.1 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 2.55 mg/ml ; 0.0311 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1453-58-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P202-P210-P201-P264-P280-P370+P378-P308+P313-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:1760
Hazard Statements:H302-H314-H360-H373-H227 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1453-58-3 ]

* 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 [ 1453-58-3 ]

[ 1453-58-3 ] Synthesis Path-Downstream   1~8

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  • [ 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)+.
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  • [ 616-38-6 ]
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  • [ 85953-29-3 ]
  • [ 220462-02-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 120℃; for 6.0h; 20.85 g of <strong>[85953-29-3]methyl 2-chloro-4-fluorobenzoate</strong> were dissolved in 150 ml of N-methylpyrrolidone, 30.68 g of potassium carbonate and 9.38 ml of 3-methylpyrazole were added thereto, and the mixture was stirred at 120 C for 3 hours.. Additionally, thereto was added 1.79 ml of 3-methylpyrazole, and the mixture was stirred at 120 C for 3 hours.. The reaction solution was cooled, mixed with water, and extracted with EtOAc. The organic layer was washed with water and brine, and then dried over magnesium sulfate.. The solvent was evaporated, and then the residue was purified by silica gel column chromatography (hexane-EtOAc (20:1)) to obtain 9.25 g of methyl 2-chloro-4-(3-metyl-1H-pyrazol-1-yl)benzoate.
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