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[ CAS No. 41716-18-1 ] {[proInfo.proName]}

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Chemical Structure| 41716-18-1
Chemical Structure| 41716-18-1
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Quality Control of [ 41716-18-1 ]

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Product Details of [ 41716-18-1 ]

CAS No. :41716-18-1 MDL No. :MFCD02179560
Formula : C5H6N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WZTRQGJMMHMFGH-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :541509
Synonyms :

Calculated chemistry of [ 41716-18-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.45
TPSA : 55.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : -0.13
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : -0.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.89
Solubility : 16.4 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 33.6 mg/ml ; 0.267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 93.7 mg/ml ; 0.743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 41716-18-1 ]

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

Application In Synthesis of [ 41716-18-1 ]

* 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 [ 41716-18-1 ]

[ 41716-18-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 19485-38-2 ]
  • [ 41716-18-1 ]
  • 2
  • [ 67-56-1 ]
  • [ 41716-18-1 ]
  • [ 17289-19-9 ]
  • 3
  • [ 41716-18-1 ]
  • [ 143165-09-7 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 1h; A slurry of the 1 -methyl imidazol-4-yl acid (10 g, 79.3 mmol) iin dry DCM (100 ml) at room temperature was treated with dropwise addition of oxalyl chlodide ( 12 ml, mmol) and catalytic DMF ( pipette drops). The reaction bubbled immediately and the slurry was stirred for 1 hr. Removal of the solvent in vacuo followed by drying under high vacuum gave the title compound (9.1 g) as a tan white solid. 1H NMR (400MHz, MD3OD) delta. 9.09 (s, 1H), 8.24 (s, 1H), 3.98 (s, 3H).
With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 25℃; for 48h; Preparation of Compound 69aAt 0° C., a suspension of <strong>[41716-18-1]1-<strong>[41716-18-1]methyl-1H-imidazole-4-carboxylic acid</strong></strong> (100.9 mg, 0.8 mmol) in CH2Cl2 (8 mL) was added oxalylchloride (305 mg, 0.21 mL, 2.4 mmol) followed by addition of 1 drop of DMF. The mixture was stirred for 2 days at 25° C. All solvent was removed in vacuo to give a crude 69a.
With oxalyl dichloride;N,N-dimethyl-formamide; In chloroform; at 20℃; for 2h;Inert atmosphere; Example 9Methyl N-[(1-methyl-1H-imidazol-4-yl)carbonyl]-N-(tetrahydro-2H-pyran-4-yl)-3-(trifluoromethoxy)phenylalaninate To a mixture of <strong>[41716-18-1]1-<strong>[41716-18-1]methyl-1H-imidazole-4-carboxylic acid</strong></strong> (500 mg) and chloroform (5 mL), oxalyl chloride (0.6 mL) was added in a nitrogen atmosphere. A drop of DMF was added to the resulting mixture, which was stirred for 2 hours at room temperature. The reaction mixture was concentrated under reduced pressure to give a solid (670 mg). The solid (31 mg) was added to methyl N-(tetrahydro-2H-pyran-4-yl)-3-(trifluoromethoxy)phenylalaninate (50 mg), diisopropylethylamine (51 muL) and chloroform (0.5 mL) and the resulting mixture was stirred for 12 hours at room temperature. The reaction mixture was concentrated under reduced pressure and the resulting residue was purified by column chromatography (NH silica gel cartridge; hexane/ethyl acetate=95:5 to 0:100) to give the titled compound (19 mg).
  • 5
  • [ 19485-38-2 ]
  • [ 41806-40-0 ]
  • [ 41716-18-1 ]
  • 7
  • [ 41716-18-1 ]
  • [ 17289-19-9 ]
  • 8
  • [ 320780-86-7 ]
  • [ 41716-18-1 ]
  • [ 320781-57-5 ]
  • 9
  • [ 41716-18-1 ]
  • [ 17289-25-7 ]
YieldReaction ConditionsOperation in experiment
78.95% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 50℃; To a suspension of 1-methyl-imidazole-4-carboxylic acid [(11.] 4g, 90 [MMOL)] in THF (500ml) at [0°C,] was added dropwise lithium aluminium hydride (solution 1 M in THF, [117MOL,] 117 [MMOL)] and the mixture was stirred at room temperature overnight and then at [50°C] for 1 hour. Then water (3 mi) was added followed by [NA2S04,] and the resulting precipitate was filtered off on [A] [CELITE PAD. THE FILTRATE] was concentrated under reduced pressure to afford the title compound as a solid (8g, 78.95percent) ;'H NMR (300 MHz, CDCl3, ppm) [8] : 7.25 (s, [1 H),] 6.7 (s, [1H),] 5.25 (m, [1 H),] 4.4 (s, 2H), [3.] 45 (s, 3H).
78.95% To a suspension of [1-METHYL-IMIDAZOLE-4-CARBOXYLIC] acid [(11.] 4g, 90 [MMOL)] in THF (500ml) at [0°C WAS] added dropwise LiAIH4 (solution 1 M in THF, 117ml. 117 [MMOL)] and the mixture was stirred at room temperature overnight and then at [50°C] for 1 hour. On cooling, water (3 [ML)] was added followed by [NA2SO4,] and the resulting precipitate was filtered through a celite pad. The filtrate was concentrated under reduced pressure to afford the title compound as a solid (8g, 78.95percent) [; H] NMR (300 MHz, CDCl3) [] ppm: [7. 25] (s, [1 H),] 6.7 (s, [1 H),] 5.25 (m, [1 H),] 4.4 (s, 2H), 3.45 (s, 3H).
78.95% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 50℃; To a suspension of [1-METHYL-IMIDAZOLE-4-CARBOXYLIC ACID (11.] 4g, 90 [MMOL)] in THF (500ml) at [0°C,] was added drop-wise a solution of lithium aluminium hydride [(1 M] in THF, [117ML,] 117 [MMOL)] and the mixture was stirred at room temperature overnight and then at [50°C] for 1 hour Water (3 [ML)] was added followed by [NA2SO4] and the mixture was filtered through [CELITETM.] The filtrate was concentrated under reduced pressure to afford the title compound as a solid [(8G,] 78.95percent) ;'H NMR (300 MHz, [CDCI3)] 6 ppm: 7.25 (s, 1 H), 6. 7 (s, 1H), 5.25 (m, 1H), 4.4 (s, 2H), 3.45 (s, 3H).
47.5% With lithium aluminium tetrahydride; In tetrahydrofuran; at 50℃; for 12h;Inert atmosphere; 190a) (1 -Methyl-1 H-imidazol-4-yl)methanol A solution of 1 -methyl-1 H-imidazole-4-carboxylic acid (25 g, 198 mmol) in tetrahydrofuran (THF) (1000 ml_) was added LiAlhU (15.05 g, 396 mmol) slowly under nitrogen at room temperature. The reaction mixture was stirred at 50 °C for 12 h. It was added 15 mL of water, 15 mL of 10percent NaOH, 45 mL of water to the reaction mixture at 0 °C. The solid was filtered and the filtrate was concentrated to obtain the title compound (1 -methyl-1 H- imidazol-4-yl)methanol (13.2 g, 94 mmol, 47.5 percent yield) which was used for next step without further purification. LC-MS m/z 1 13.1 (M+H)+, 0.33 min (ret. time).

  • 10
  • [ 530-62-1 ]
  • [ 41716-18-1 ]
  • [ 883194-84-1 ]
YieldReaction ConditionsOperation in experiment
With Imidazole hydrochloride; In tetrahydrofuran; at 50℃; for 4h; General procedure: To a solution of carboxylic acid (0.1 mmol, 1 equiv.) in anhydrous THF (0.5 mL) in 2 dram screw cap vials was added imidazole hydrochloride (15.7 mg, 1.5 equiv.) and CDI (17.8 mg, 1.1 equiv.). The reactions were stirred for 4 h at 50 oC. A solution of pyrazole amide 23 (17.3 mg, 0.9 equiv.) in THF was added to each of the vials, and the reactions were agitated overnight at 50 oC. The solvent was removed, and the residue was dissolved in absolute EtOH (1 mL). To this was added a solution of NaOEt in EtOH (150 muL, 21percent w/w, 4 equiv.). The reactions were heated to 120 oC for 2 h in a sealed vial. The reactions were cooled to room temperature and 300 muL of 1M HCl was added, and the reactions were concentrated to precipitate the desired product. The solid was washed with 0.5 mL EtOAc and water to provide the final compounds.
  • 11
  • [ 917364-00-2 ]
  • [ 41716-18-1 ]
  • 3-(1-methyl-1H-imidazol-4-yl)-9-phenyl-8-(4-[4-(5-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)[1,2,4]triazolo[3,4-f]-1,6-naphthyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a stirred solution of 11-3 (0.23g, 0.4mMol), HOBT (0.06g, 0.45mMol), and 1- methyl-lH-imidazole-4-carboxylic acid (0.06g, 0.45mMol) in anhydrous DMF (2mL) was added DIEA (0.13mL, 0.8mMol) followed by EDC (0.09g, 0.5mMol). The solution was heated in the microwave reactor for 15 minutes at 800C. Solution was then treated with 0.2mL of acetic acid and was heated to 800C in the microwave reactor for 20 minutes. Upon cooling to room temperature, the solution was passed through a syringe filter and purified on a C18 reverse phase HPLC to give 12-1 as a solid. Mass (M+l) calculated: 632.2742 observed: 632.274 EPO <DP n="105"/>
  • 12
  • [ 917363-83-8 ]
  • [ 41716-18-1 ]
  • 8-[4-(1,3-dioxolan-2-yl)phenyl]-3-(1-methyl-1H-imidazol-4-yl)-9-phenyl[1,2,4]triazolo[3,4-f]-1,6-naphthyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a stirred solution of 3-4 (5g, 13mMol), HOBT (1.9g, 14.3mMol), and 1-methyl-lH- imidazole-4-carboxylic acid (2g, 15.6mMol) in anhydrous DMF (10OmL) was added EDC (2.7g, 14.3mMol). The solution was stirred overnight at ambient temperature. The solution was then treated with 24mL of acetic acid and was heated to 800C in an oil bath for 5 hours. Upon cooling to room temperature, an equal volume of water was added and the resulting suspension was filtered and washed with copious amounts of water. The collected solid was dried azeotropically with toluene three times to yield 13-1 as a tan solid. Mass (M+l) calculated: 475.1877 observed: 475.1871
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