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[ CAS No. 36070-83-4 ] {[proInfo.proName]}

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Chemical Structure| 36070-83-4
Chemical Structure| 36070-83-4
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Quality Control of [ 36070-83-4 ]

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Product Details of [ 36070-83-4 ]

CAS No. :36070-83-4 MDL No. :MFCD11044905
Formula : C7H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YMWDNHSAHXMMHH-UHFFFAOYSA-N
M.W : 231.05 Pubchem ID :19962215
Synonyms :

Calculated chemistry of [ 36070-83-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.82
TPSA : 52.08 ?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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.26 mg/ml ; 0.00545 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 2.34 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.235 mg/ml ; 0.00102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 36070-83-4 ]

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

Application In Synthesis of [ 36070-83-4 ]

* 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 [ 36070-83-4 ]

[ 36070-83-4 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 36070-83-4 ]
  • potassium salt of 5-(difluoromethyl)pyrazine-2-carboxylic acid [ No CAS ]
  • 3
  • [ 667-27-6 ]
  • [ 36070-83-4 ]
  • ethyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrazine-2-carboxylate [ No CAS ]
  • [5-(ethoxycarbonyl)pyrazin-2-yl](difluoro)acetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
8%; 9% With copper; trifluoroacetic acid; In N,N-dimethyl-formamide; at 50.0℃; for 2.0h; To a mixture of copper powder (286 mg, 4.50 mmol) and DMF (3.5 mL) was added TFA (11 mu, 0.15 mmol), and the resulting mixture was stirred at room temperature for 30 min. To the mixture were added <strong>[36070-83-4]ethyl 5-bromopyrazine-2-carboxylate</strong> (VII, 347 mg, 1.50 mmol) and ethyl bromodifluoroacetate (289 mu, 2.25 mmol), and the mixture was stirred at 50 C for 2 h. To the reaction mixture were added a saturated aqueous sodium bicarbonate solution (10 mL) and ethyl acetate (15 mL), and the organic layer was separated. The organic layers was washed twice with an aqueous sodium chloride solution (5%, 20 mL each). After the organic layer was dried over sodium sulfate, concentration at 40 C under reduced pressure and purification of the residue by silica gel chromatography (ethyl acetate and ft-hexane) afforded the title compound (VIII, 30.9 mg, 8% yield and IX, 34.9 mg, 9% yield). [0052] The data of NMR for the title compound (IX) is as follows. [5-(ethoxycarbonyl)pyrazin-2-yl](difluoro)acetic acid (IX) NMR (400 MHz, CDC13) delta: 1.49 (t, J- 6.8 Hz, 3H), 4.55 (q, J = 6.8 Hz, 2H), 9.40 (s, 1H), 9.76 (s, 1H).
  • 4
  • [ 118292-06-1 ]
  • [ 36070-83-4 ]
  • ethyl 5-((4,4-dimethylthiochroman-6-yl)ethynyl)pyrazin-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.5% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 80.0℃; for 8.0h;Inert atmosphere; Embodiment 66 ethyl 5-((4,4-dimethylthiochroman-6-yl)ethynyl)pyrazin-2-carboxylate ethyl 5-bromopyridazin-2-carboxylate (600mg, 2.61mmol) and 6-ethynyl-4,4-dimethylbenzothiopyran (635mg, 3.13mmol) were added to a flask, followed by addition of Pd(PPh3)2Cl2 (66mg, 0.094mmol) and CuI (36mg, 0.188mmol). After the flask was purged with argon for 3 times to remove oxygen, 6mL dry DMF and 0.4mL dry Et3N were added via syringe. Then the reaction was continued at 80C for 8 h and monitored by TLC. After completion of the reaction, the reaction was quenched with saturated ammonium chloride solution. The mixture was diluted with ethyl acetate, washed with saturated ammonium chloride solution and saturated sodium chloride solution. The organic phase was dried over anhydrous sodium sulfate, filtered, concentrated and purified by flash column chromatography (PE:EtOAc = 50:1) to give WYC-322 (656mg, 71.5%). 1H NMR (500 MHz, CDCl3) delta 9.20 (d, J = 1.4 Hz, 1H), 8.76 (d, J = 1.4 Hz, 1H), 7.58 (d, J = 1.7 Hz, 1H), 7.23 (dd, J = 8.2, 1.8 Hz, 1H), 7.04 (d, J = 8.2 Hz, 1H), 4.46 (q, J = 7.1 Hz, 2H), 3.02 - 2.97 (m, 2H), 1.92 - 1.87 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H), 1.29 (s, 6H). 13C NMR (126 MHz,CDCl3) delta 163.65, 146.68, 145.70, 143.08, 142.31, 140.30, 136.14, 130.54, 129.51, 126.74, 116.00, 97.55, 85.68, 62.37, 36.91, 32.99, 29.89, 23.27, 14.31. ESI(+)-MS: 353.5 [M+1]+.
  • 5
  • [ 64-17-5 ]
  • 5-bromopyrazine-2-carboxylic acida [ No CAS ]
  • [ 36070-83-4 ]
YieldReaction ConditionsOperation in experiment
37% With sulfuric acid; for 6.0h;Inert atmosphere; Reflux; Embodiment 63 ethyl 5-bromopyridazin-2-carboxylate 5-Bromopyridazin-2-carboxylic acid (1.0g, 5mmol) was added to a flask, followed by addition of 5mL anhydrous ethanol under argon atmosphere. The mixture was cooled to 0C under an ice bath, then 0.3mL concentrated sulfuric acid was added dropwise. After completion of the dropwise addition, the reaction solution was heated to reflux and stirred for 6 h, meanwhile TLC was used to monitor the reaction. After completion of the reaction, the reaction solution was cooled to room temperature, treated with 1mol/L sodium hydroxide to neutralize sulfuric acid to make a neutral solution, then washed with saturated sodium bicarbonate solution and saturated sodium chloride solution. The organic phase was dried over anhydrous sodium sulfate, filtered, dried, and purified by flash column chromatography (PE:EtOAc = 50:1) to give ethyl 5-bromopyridazin-2-carboxylate (0.42g, 37%). 1H NMR (500 MHz, CDCl3) delta 9.01 (d, J = 1.3 Hz, 1H), 8.76 (d, J = 1.3 Hz, 1H), 4.47 (q, J = 7.1 Hz, 2H), 1.41 (t, J = 7.1 Hz, 3H). 13C NMR (126 MHz, CDCl3) delta 163.39, 147.30, 146.31, 144.65, 141.89, 62.67, 14.30. ESI(+)-MS: 231.2 [M+1]+.
  • 6
  • [ 36070-83-4 ]
  • 5-((4,4-dimethylthiochroman-6-yl)ethynyl)pyrazin-2-carboxylic acid [ No CAS ]
  • 7
  • [ 36070-83-4 ]
  • ethyl 5-((4,4-dimethyl-1-oxothiochroman-6-yl)ethynyl)pyrazin-2-carboxylate [ No CAS ]
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