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[ CAS No. 51171-02-9 ] {[proInfo.proName]}

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Chemical Structure| 51171-02-9
Chemical Structure| 51171-02-9
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Product Details of [ 51171-02-9 ]

CAS No. :51171-02-9 MDL No. :MFCD08753935
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CMITUAXQMWSHLL-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :13318551
Synonyms :

Calculated chemistry of [ 51171-02-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.01
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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.31 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 6.93 mg/ml ; 0.0319 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.56 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 51171-02-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51171-02-9 ]

* 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 [ 51171-02-9 ]

[ 51171-02-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 16298-03-6 ]
  • [ 51171-02-9 ]
YieldReaction ConditionsOperation in experiment
63% With hydrogen bromide; bromine; sodium nitrite; In water; at 0℃; for 0.25h; Bromine (3.91 g, 24.46 mmol) was added dropwise to a stirred mixture of 3- aminopyrazine-2-carboxylic acid methyl ester (1.27 g, 8.29 mmol) and hydrobromic acid (4.70 mL, 41.5 mmol) at 00C. A solution of sodium nitrite (1.44 g, 20.9 mmol) in water (6 mL) was then added dropwise. The reaction mixture was stirred for 15 min, brought to pH 8 with NaHCO3 (saturated, aqueous), and extracted with ethyl acetate (80 mL) and chloroform (50 mL). The combined organics were dried over MgSO4 and concentrated in vacuoto give 1.13 g (63%) of an orange oil which solidified on standing.
63% With hydrogen bromide; bromine; sodium nitrite; In water; at 0℃; for 0.25h; Bromine (3.91 g, 24.46 mmol) was added dropwise to a stirred mixture of 3- aminopyrazine-2-carboxylic acid methyl ester (1.27 g, 8.29 mmol) and hydrobromic acid (4.70 mL, 41.5 mmol) at 00C. A solution of sodium nitrite (1.44 g, 20.9 mmol) in water (6 mL) was then added dropwise. The reaction mixture was stirred for 15 min, brought to pH 8 with NaHCO3 (saturated, aqueous), and extracted with ethyl acetate (80 mL) and chloroform (50 mL). The <n="47"/>combined organics were dried over MgSO4 and concentrated in vacuo to give 1.13 g (63%) of an orange oil which solidified on standing. LC-MS m/z 217 (M+H+); RT 1.15 mm.
63% With hydrogen bromide; bromine; sodium nitrite; In water; at 0℃; for 0.25h; Bromine (3.91 g, 24.46 mmol) was added dropwise to a stirred mixture of 3- aminopyrazine-2-carboxylic acid methyl ester (1.27 g, 8.29 mmol) and hydrobromic acid (4.70 mL, 41.5 mmol) at 00C. A solution of sodium nitrite (1.44 g, 20.9 mmol) in water (6 mL) was then added dropwise. The reaction mixture was stirred for 15 min, brought to pH 8 with NaHCO3 (saturated, aqueous), and extracted with ethyl acetate (80 mL) and chloroform (50 mL). The combined organics were dried over MgSO4 and concentrated in vacuoto give 1.13 g (63%) of an orange oil which solidified on standing.
46% With bromine; sodium nitrite; In chloroform; water; hydrogen bromide; EXAMPLE 157A Methyl 3-bromopyrazine-2-carboxylate To a rapidly stirring heterogeneous mixture of 3-aminopyrazine-2-carboxylic acid methyl ester (2.00 g, 13.1 mmol) in 48% hydrobromic acid (7.9 mL) cooled to 0 C. was added bromine (2.00 mL, 6.2 g, 38.8 mmol) dropwise over 5 minutes. Then a solution of sodium nitrite (2.27 g, 32.8 mmol) in 9.5 mL of water was added dropwise over 10 minutes. The reaction mixture was stirred at 0 C. for 15-30 minutes and then basified with 60 mL of saturated sodium bicarbonate solution and extracted with ethyl acetate followed by chloroform. The combined organic extracts were dried over magnesium sulfate and concentrated under reduced pressure. The residue obtained was flash chromatographed on silica gel eluding with mixtures of hexane and ethyl acetate to afford the title compound (1.265 g, 46%). m.p. 43.5-44 C. 1 H NMR (CDCl3, 300 MHz) delta 4.04 (s, 3H), 8.50 (bs, 1H), 8.60 (bs, 1H). MS (DCl/NH3) m/e 217/219 (M+H)+, 234/236 (M+H+NH3)+.
12% With tert.-butylnitrite; copper(I) bromide; In acetonitrile; at 60℃; for 0.25h; Example 81; Synthesis of (3,5-bis-trifluoromethyl-benzyl)- [3-(cycIopentylmethyl-ethyl-amino)- pyrazin-2-ylmethyl]-carbamic acid methyl ester; Step (i): Synthesis of 3-bromo-pyrazine-2-carboxylic acid methyl ester; Copper bromide (1.36 g, 6.1 mmol) and ￡-butyl nitrite (0.78 g, 7.6 mmol) were added to a 50 mL round bottom flask along with acetonitrile (2 niL), and this mixture was heated at 60 0C for 5 min. After this time, 3-amino-pyrazine-2-carboxylic acid methyl ester (0.8 g, 5.09 mmol) was added portion- wise, with stirring, and stirring was continued at the same temperature for another 10 min. The reaction mixture was then cooled to RT, poured into 100 mL of dilute HCL (2N), and then extracted with diethyl ether (3 x 50 mL). The combined organic layer was washed with dilute HCl, dried over sodium sulfate, and then concentrated under vacuum to afford the title compound (0.139 g), yield: 12 %.1H NMR (CDCl3, 400 MHz): d 8.58 (m, 2H), 4.04 (s, 3H)) ; m/z (CI-MS) 217 (M+) ; IR (neat, cm-1): 3385, 2955, 1742
With hydrogen bromide; bromine; sodium nitrite; In water; (A) Methyl 2-bromo-3-pyrazine carboxylate To a stirred mixture of 12.7 g. of methyl 2-amino pyrazine carboxylate and 47 ml. of 48% hydrobromic acid there was added, dropwise, 12.6 ml. of bromine keeping the temperature at 0. A solution of 14.4 g. of sodium nitrite in 60 ml. of water was then added, dropwise, at 0 and the reaction mixture stirred for 15 minutes. The reaction mixture was basified to pH 8 with sodium bicarbonate and extracted with ethyl acetate and again with chloroform. The organic layers were dried over magnesium sulfate, filtered and concentrated to a yellow oil. Recrystallization from ether-hexane yielded the product, m.p. 43-45 C.
With hydrogen bromide; bromine; sodium nitrite; In water; (A) Methyl 2-bromo-3-pyrazine carboxylate: To a stirred mixture of 12.7 g. of methyl 2-amino pyrazine carboxylate and 47 ml. of 48% hydrobromic acid there was added, dropwise, 12.6 ml. of bromine keeping the temperature at 0. A solution of 14.4 g. of sodium nitrite in 60 ml. of water was then added, dropwise, at 0 and the reaction mixture stirred for 15 minutes. The reaction mixture was basified to pH 8 with sodium bicarbonate and extracted with ethyl acetate and again with chloroform. The organic layers were dried over magnesium sulfate, filtered and concentrated to a yellow oil. Recrystallization from ether-hexane yielded the product, m.p. 43-45 C.
With hydrogen bromide; bromine; sodium nitrite; In water; (A) Methyl 2-bromo-3-pyrazine carboxylate To a stirred mixture of 12.7 g. of methyl 2-amino pyrazine 3-carboxylate and 47 ml. of 48% hydrobromic acid there is added, dropwise, 12.6 ml. of bromine keeping the temperature at 0. A solution of 14.4 g. of sodium nitrite in 60 ml. of water is then added, dropwise, at 0 and the reaction mixture stirred for 15 minutes. The reaction mixture is basified to pH 8 with sodium bicarbonate and extracted with ethyl acetate and again with chloroform. The organic layers are dried over magnesium sulfate, filtered and concentrated to a yellow oil. Recrystallization from ether-hexane yields the product, m.p. 43-45 C.
With hydrogen bromide; bromine; sodium nitrite; In water; (A) Methyl 2-bromo-3-pyrazine carboxylate: To a stirred mixture of 12.7 g. of methyl 2-aminopyrazine 3-carboxylate and 47 ml. of 48% hydrobromic acid there is added, dropwise, 12.6 ml. of bromine keeping the temperature at 0. A solution of 14.4 g. of sodium nitrite in 60 ml. of water is then added, dropwise, at 0 and the reaction mixture stirred for 15 minutes. The reaction mixture is basified to pH 8 with sodium bicarbonate and extracted with ethyl acetate and again with chloroform. The organic layers are dried over magnesium sulfate, filtered and concentrated to a yellow oil. Recrystallization from ether-hexane yields the product, m.p. 43-45 C.
With hydrogen bromide; bromine; sodium nitrite; In water; at 0℃; for 2h; Step 1: synthesis of methyl 3-bromopyrazine-2-carboxylate (99)To a solution of methyl 3-amino-2-pyrazinecarboxylate (13.06 mmol, 2 g) in hydrobromic acid (13.06 mmol, 7.4 ml, 1.057 g) at 0C was added bromine (38.9 mmol, 2 mL, 6.22 g) drop wise and then a solution of sodium nitrite (33.3 mmol, 2.3 g) in water (4 mL). The reaction was stirred for 2h at 0C and the reaction mixture was extracted with CH2CI2. Organic layer was dried and evaporated to give crude methyl 3- bromopyrazine-2-carboxylate 101 (1.2gr, 43%). (m/z) = 217 and 219 (M+H)+.
With hydrogen bromide; bromine; sodium nitrite; In water; at 0℃; for 2h; Step 1: synthesis of methyl 3-bromopyrazine-2-carboxylate (99)[0305]To a solution of methyl 3-amino-2-pyrazinecarboxylate (13.06 mmol, 2 g) in hydrobromic acid (13.06 mmol, 7.4 ml, 1.057 g) at 0 C. was added bromine (38.9 mmol, 2 mL, 6.22 g) drop wise and then a solution of sodium nitrite (33.3 mmol, 2.3 g) in water (4 mL). The reaction was stirred for 2 h at 0 C. and the reaction mixture was extracted with CH2Cl2. Organic layer was dried and evaporated to give crude methyl 3-bromopyrazine-2-carboxylate 101 (1.2 gr, 43%). (m/z)=217 and 219 (M+H)+.

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  • [ 51171-02-9 ]
  • [ 143618-46-6 ]
  • [ 151322-82-6 ]
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