Home Cart 0 Sign in  
X

[ CAS No. 2032-84-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 2032-84-0
Chemical Structure| 2032-84-0
Chemical Structure| 2032-84-0
Structure of 2032-84-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 2032-84-0 ]

Related Doc. of [ 2032-84-0 ]

Alternatived Products of [ 2032-84-0 ]
Product Citations

Product Details of [ 2032-84-0 ]

CAS No. :2032-84-0 MDL No. :MFCD18070796
Formula : C7H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 167.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 2032-84-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.68
TPSA : 78.1 Ų

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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.62 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 2.76 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.97 mg/ml ; 0.0178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 2032-84-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2032-84-0 ]

* 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 [ 2032-84-0 ]

[ 2032-84-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 6966-01-4 ]
  • [ 13061-96-6 ]
  • [ 2032-84-0 ]
YieldReaction ConditionsOperation in experiment
60% With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In water; toluene; at 115℃; for 1h; Methyl 3-amino-6-bromopyrazine-2-carboxylate (2 g, 8.62 mmol), Pd2(OAc)3 (0.2 g, 0.89 mmol) and Xantphos (0.79 g, 1 .37 mmol) were placed in a closed vessel with toluene (30 mL) and water (1 mL). Methylboronic acid (0.78 g, 13.1 mmol) and potassium phosphate tribasic (3.42 g, 16.1 mmol) were added and the reaction mixture was heated to 1 15 C for 1 h. The reaction mixture was allowed to reach RT, and then it was filtrate on Celite and washed with DCM. The filtrate was concentrate under vacuum and purified through FC on S1O2 column (DCM: EtOAc from 98:2 to 85: 15) affording methyl 3-amino-6-methylpyrazine-2-carboxylate (p125, 870 mg, y= 60 % yield) as a beige solid. MS (mlz): 168.0 [MH]+
With potassium phosphate;dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; In water; toluene; for 24h;Heating / reflux; 5. Reactions which are covered by Scheme 12; Example 5.1: Preparation of 3-amino-6-methyl-pyrazine-2-carboxylic acid methyl ester; 3-Amino-6-bromo-pyrazme-2-carboxylic acid methyl ester (1.0 g) (made according to J. Org. Chem. (1988), 59(9), 2052-5), palladium(II) acetate (0.101 g), and 2'-dicyclohexylphosphino-2,6-dimethoxy-l,l'-biphenyl ("S-Phos") were placed in a flask with toluene (15 ml) and water (3 drops). Methyl boronic acid (0.394 g) and potassium phosphate (1.71 g) were added and the reaction mixture was heated to reflux for 24 hours. After allowing the reaction mixture to cool to ambient temperature, the mixture , was diluted with aqueous hydrochloric acid (IM) and extracted with ethyl acetate. The combined organic extracts were concentrated and the residue was purified by column chromatography on silica gel (eluent: diethyl ether) to give 3-amino-6-methyl-pyrazine- 2-carboxylic acid methyl ester as a yellow solid (0.114 g). 1H-NMR (400 MHz, CDCl3): 2.40 (s, 3H), 3.92 (s, 3H), 6.21 (bs, 2H), 8.03 (s, IH) ppm.
With potassium phosphate; water;dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; In toluene; for 24h;Heating / reflux; Example 12.2: Preparation of 3-amino-6-methylpyrazine-2-carboxylic acid methyl ester; 3-Amino-6-bromopyrazine-2-carboxylic acid methyl ester (1.0 g), palladium acetate (0.101 g), and S-Phos (2'-dicyclohexylphosphino-2,6-dimethoxy-l,l'-biphenyl) were placed in a flask, with toluene (15 mL) and water (3 drops). Methyl boronic acid (0.394 g) and potassium phosphate (1.71 g) were added and the reaction mixture was refluxed for 24 hours. After allowing the reaction mixture to cool, the mixture was diluted with aqueous hydrochloric acid (IM) and extracted with ethyl acetate. The solvent was evaporated and the residue was purified by column chromatography on silica gel (eluent: diethyl ether) to give 3-amino-6-methylpyrazine-2-carboxylic acid methyl ester as a yellow solid (0.1 14 g).1H NMR (CDCl3): 2.40 (s, 3H), 3.92 (s, 3H), 6.21 (bs, 2H), 8.03 (s, IH) ppm.
  • 2
  • [ 6966-01-4 ]
  • [ 823-96-1 ]
  • [ 2032-84-0 ]
YieldReaction ConditionsOperation in experiment
87% With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); potassium carbonate; In 1,2-dimethoxyethane; at 100℃; for 16h;Inert atmosphere; Sealed tube; K2CO3 (0.89 g, 6.46 mmol) was added to a solution of methyl 3-amino-6-bromopyrazine- 2-carboxylate (0.75 g, 3.23 mmol) in anhydrous DME (15 ml) in a pressure tube. Trimethylboroxine (0.99 ml, 3.56 mmol) was added then the resulting brown suspension was de-gassed by bubbling a stream of nitrogen through the reaction mixture for 5 min. Pd(dppf)2C (0.13 g, 0.16 mmol) was added then the pressure tube was flushed with nitrogen and sealed. The reaction was stirred at 100 C for 16 h then allowed to cool to RT. The resulting suspension was filtered then the solid thus obtained was washed with EtOAc (20 ml). The combined filtrate was concentrated in vacuo. The crude material was purified by flash column chromatography on a silica column (50 g). The column was eluted with EtOAc: heptane, increasing the gradient linearly from 0:100 to 50:50 over 10 column volumes. The desired fractions were combined and evaporated to yield the product as a light yellow solid (470 mg, 87%).1H NMR (250 MHz, DMSO-de) delta 8.18 (s, 1 H), 7.11 (s, 2H), 3.83 (s, 3H), 2.33 (s, 3H). LC/MS (System A): m/z (ESI+) = 168 [MH+], Rt = 0.68 min, UV purity = 100%.
  • 3
  • [ 2032-84-0 ]
  • [ 1211518-61-4 ]
YieldReaction ConditionsOperation in experiment
29% With hydrogen bromide; bromine; sodium nitrite In water at 0℃; for 0.25h; 126 Preparation 126: methyl 3-bromo-6-methylpyrazine-2-carboxylate Br2 (0.36 mL, 7.06 mmol) was added to a stirred mixture of methyl 3-amino-6- methylpyrazine-2-carboxylate (p125, 400 mg, 2.39 mmol) and HBr (2.82 mL, 1 1 .96 mmol) at 0 °C. A solution of sodium nitrite (412.75 mg, 5.98 mmol) in water (2.5 mL) was then added drop-wise at 0 °C. The reaction mixture was stirred for 15 minutes at the same temperature. The reaction mixture was poured portion-wise into a mixture of aqueous saturated NaHCC>3 solution and ice and then extracted two times with DCM. The organic layer was washed with an aqueous 10% Na2S2C>3 solution, dried with Na2S04, filtered and concentrated under vacuum. The crude material was purified by FC on S1O2 (cHex/EtOAc from 90: 10 to 70:30) to afford methyl 3-bromo-6-methylpyrazine-2- carboxylate (p126, 159 mg, y= 29%) as a yellow oil. MS (mlz): 232.9 [MH]+
Recommend Products
Same Skeleton Products
Historical Records