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[ CAS No. 33631-09-3 ] {[proInfo.proName]}

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Chemical Structure| 33631-09-3
Chemical Structure| 33631-09-3
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Product Details of [ 33631-09-3 ]

CAS No. :33631-09-3 MDL No. :MFCD07374959
Formula : C6H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :STWMPIWLSQKHSJ-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :5200343
Synonyms :

Calculated chemistry of [ 33631-09-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.13
TPSA : 48.14 ?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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 9.3 mg/ml ; 0.075 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 24.3 mg/ml ; 0.196 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.21 mg/ml ; 0.0178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 33631-09-3 ]

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

Application In Synthesis of [ 33631-09-3 ]

* 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 [ 33631-09-3 ]

[ 33631-09-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 31872-62-5 ]
  • [ 33631-09-3 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; under 2585.81 Torr; for 6h; EXAMPLE 93; Synthesis of 4-Hydroxy-4-[3-(trifluoromethy)phenyl]piperidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-b]pyridine-2-yl)-amide; Step 1: To a mixture of <strong>[31872-62-5]4-Methoxy-3-nitropyridine</strong> (5.0 g, 32.44 mmole) in ethanol (100 mL) was added 10 % palladium on carbon catalyst (200 mg). The resulting mixture was allowed to shake under a hydrogen atmosphere (50 psi) for 6 h. at room temperature. TLC (50% ethyl acetate/hexane) indicated complete consumption of starting material. Filtration through celite to remove the catalyst and concentration gave 3-Amino4 methoxypyridine (4.0 g, 32.44 mmol, 100% yield) as dark red oil.
100% With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃; under 2585.81 Torr; Step 1: 4-methoxypyridin-3-amineA solution of 4-methoxy -3-nitropyridine (100 g, 0.65 mol, Ouhe) and 10% Pd/C (10 g) in MeOH (2 L) was stirred under 50 psi of hydrogen. The reaction mixture was stirred at rt overnight. The mixture was filtered and concentrated in vacuo to afford 4-methoxypyridin-3- amine (82.1 g, quantitative) as a yellow solid.
99% With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 48h; Example 26Synthesis of 4-[2-(difluoromethyl)-1H-benzimidazol-1-yl]-N-(4-methoxy-3-pyridinyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amineThe compound was synthesized according to Method A.A mixture of 0.475 g (3.08 mmol) of <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> (Org. Process Res. Dev. 2004, 8, 903-908) and 0.301 g (2.84 mmol) of 10% palladium on carbon in ethanol (30 mL) was stirred under an atmosphere of hydrogen for 48 hrs. The catalyst was removed by filtration through a pad of celite, and the solvent was removed to give 0.380 mg (99%) of 3-amino-4-methoxypyridine as a pink powder, which was used in the next step without further purification: 1H NMR (DMSO-d6) delta8.09 (dd, J=6.4, 1.2 Hz, 1H), 7.93 (d, J=1.2 Hz, 1H), 7.36 (d, J=6.4 Hz, 1H), 6.01 (br s, 2H), 4.06 (s, 3H).To a solution of 0.134 g (1.08 mmol) of 3-amino-4-methoxypyridine in THF (3 mL) was added 0.5 mL of butyllithium (2.5 M solution in hexanes), and the mixture was stirred for 15 min. A solution of 0.133 g (0.36 mmol) of 1-[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-benzimidazole in THF (6 mL) was added and the resulting mixture was stirred for 1 hr. After neutralization with acetic acid, the mixture was diluted with water and extracted with EtOAc. The organic layer was washed sequentially with water and aq. NH3, dried, and concentrated. Chromatography on alumina, eluting first with hexanes/EtOAc (1:1) and then with CH2Cl2/EtOAc (2:3) gave a white powder. Recrystallization from ethanol/CH2Cl2 gave 0.078 g (48% yield) of 4-[2-(difluoromethyl)-1H-benzimidazol-1-yl]-N-(4-methoxy-3-pyridinyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine: mp 161-163 C.; 1H NMR (DMSO-d6) delta9.43 (br s, 1H), 8.61-8.37 (m, 3H), 7.83-7.81 (m, 2H), 7.41 (br s, 2H), 7.20 (d, J=5.6 Hz, 1H), 3.89 (s, 3H), 3.81 (s, 4H), 3.71 (s, 4H); Anal. Calcd. for C21H20F2N8O2: C, 55.5; H, 4.4; N, 24.7. Found: C, 55.5; H, 4.4; N, 24.5%.
44% With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃; under 760.051 Torr; for 10h; To a solution of <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> (2.5 g, 16.2 mmol) in MeOH (50 mL) was added Pd/C 10% wt/wt (0.5 g) and the mixture was stirred under 1 atm H2 for 10 hours at room temperature. The reaction mixture was filtered through celite and filtrate was concentrated. The crude residue was purified by flash chromatography (0-10% MeOH/CH2Cl2) to give compound 16 (0.875 g, 44%). 1H NMR (400 MHz, DMSO-D6) delta 7.83 (s, 1H) 7.70 (d, 1H) 6.79 (d, 1H) 4.79 (s, 2H) 3.79 (s, 3H).
With hydrogen;palladium 10% on activated carbon; In methanol; under 2068.65 Torr; for 5h; A mixture of <strong>[31872-62-5]4-methoxy-3-nitro-pyridine</strong> (19.2 g, 0.13 mol) and Pd/C (10%, 1.5 g) in MeOH (150 mL) is hydrogenated at 40 psi for 5 h or until no more ? is consumed. The mixture is filtered through Celite, and the filtrate is concentrated in vacuo. The residue is dissolved in CH2CI2, and the resulting solution is dried over MgS04, filtered, and concentrated in vacuo to yield 15.0 g of the product as a yellow liquid. 1H NMR (CDC13, 300 MHz) delta 8.00 (s, 1H), 7.98 (d, J= 5.5, 1H), 6.70 (d, J= 5.4, 1H) 3.90 (s, 3H), 3.71 (br s, 2H). LC Rt: 0.57 min; LCMS m/z 125 (M+l, 100%).
With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 24h; to a solution of compound 13-1 (10.0 g, 64.9 mmol) in EtOH (400 mL) was added 10% Pd/C (w/w) (4.60 g). The reaction mixture was allowed to stir at rt under an atmosphere of ? for 24 hrs. Subsequently, the reaction mixture was filtered through Celite545 and the filtered cake was washed with EtOAc (100 mL x 3). The filtrate was concentrated and the residue was dried in vacuo to give crude compound 13-2 (8.0 g, 99% yield) as a dark red oil, which was used for the next step without further purification. LC-MS (ESI): m/z 125 [M+H]+.

  • 2
  • [ 33631-09-3 ]
  • [ 109613-97-0 ]
YieldReaction ConditionsOperation in experiment
82% To a solution of 4-methoxy-pyridin-3-ylamine (6.76 g, 54.5 mmol) in cone. HC1 (50 mL) is added Br2 (3.36 mL, 65.4 mmol) dropwise over a 30 s period. This mixture is stirred at rt for 1 h,and then heated at 55 C overnight. The mixture is cooled to rt, and then poured into ice. Cone. NH4OH is added until the pH of the solution is basic. The resulting suspension is partitioned between H20 and EtOAc. The two layers are separated, and the aqueous layer is extracted with EtOAc (2X). The combined organic layers are washed with H20 and brine, dried over MgS04, filtered, and concentrated in vacuo. The crude material is purified on silica gelwith EtOAc/MeOH (lOO/o to 80/20) as elant to yield 9.18 g (82%) of the product as a white powder. 1H NMR (CDC13, 300 MHz) 7.75 (d, J= 5.3, 1H), 6.68 (d, J(br s, 2H), 3.91 (s, 3H). LC Rt: 0.89 min; LCMS m/z 203 (M+l, 100%).
77% With N-Bromosuccinimide; trifluoroacetic acid; at 20℃; The solution of 4-methoxypyridin-3-amine (3.1 g, 24.97 mmol) in TFA (38.5 ml, 499 mmol) was stirred at ice bath temperature and to the mixture was added NBS (4.89 g, 27.5 mmol) in several batches. The reaction mixture was stirred at room temperature over night. The reaction mixture was concentrated in vacuo and the residue was diluted with saturated NaHCO3 solution and ethyl acetate. The organic layers (twice extracts) were combined and washed with saturated NaHCO3 solution, dried over MgSO4. The filtrate was concentrated in vacuo. The residue was purified by flash chromatography. The product was eluted with 0-20% ethyl acetate in hexane to give the desired product as a white solid (3.9 g, 77%); HPLC: RT=0.47 min (H2O/ACN with 0.05% TFA, Waters Acquity SDS C18, 2.1×50 mm, 1.7-mum particles, gradient=1.8 min, wavelength=220 nm); MS (ES): m/z=202.8, 204.8 [M+H]+; 1H NMR (400 MHz, CDCl3) delta ppm 7.75 (d, J=5.5 Hz, 1H), 6.69 (d, J=5.5 Hz, 1H), 4.11 (d, J=6.2 Hz, 2H), 3.92 (s, 3H).
2.74 g With hydrogenchloride; bromine; In water; at 20 - 55℃; To a solution of 4-methoxypyridin-3-amine (purchased from Ark Pharm Inc.), (3 g) in concentrated HCl (22.17 mL) was added bromine (1.49 mL) dropwise over a 30 s period and the mixture stirred at rt for 1 h and then at 55 C. over the weekend. The reaction mixture was allowed to cool to rt and then poured into ice (250 g). Concentrated NH4OH was added until the pH of the solution was basic (pH ?9). The resulting solution was then partitioned between H2O and EtOAc and the two layers separated. The aqueous layer was extracted with EtOAc (2*) and the combined organic layers washed with water and brine, dried (MgSO4), filtered and evaporated under vacuum to give a solid which was dissolved in DCM and purified by column chromatography (normal phase, 100 g, Biotage SNAP cartridge KP-Sil, 50 mL/min, gradient 0-20% EtOAc in n-hexane) to give the desired product (2.74 g). LCMS: m/z 203.37 [M+H]+. 1H NMR (400 MHz, CDCl3) ppm 3.93 (s, 3H) 3.95-4.60 (br. s., 2H) 6.69 (d, J=5.4 Hz, 1H) 7.76 (d, J=5.3 Hz, 1H)
2.74 g With hydrogenchloride; bromine; In water; at 20 - 55℃; To a solution of 4-methoxypyridin-3-amine (purchased from Ark Pharm Inc.), (3 g) in concentrated HCl (22.17 mL) was added bromine (1.49 mL) dropwise over a 30 s period and the mixture stirred at rt for 1 h and then at 55 C. over the weekend. The reaction mixture was allowed to cool to rt and then poured into ice (250 g). Concentrated NH4OH was added until the pH of the solution was basic (pH ?9). The resulting solution was then partitioned between H2O and EtOAc and the two layers separated. The aqueous layer was extracted with EtOAc (2*) and the combined organic layers washed with water and brine, dried (MgSO4), filtered and evaporated under vacuum to give a solid which was dissolved in DCM and purified by column chromatography (normal phase, 100 g, Biotage SNAP cartridge KP-Sil, 50 mL/min, gradient 0-20% EtOAc in n-hexane) to give the desired product (2.74 g). LCMS: m/z 203.37 [M+H]+. 1H NMR (400 MHz, CDCl3) ppm 3.93 (s, 3H) 3.95-4.60 (br. s., 2H) 6.69 (d, J=5.4 Hz, 1H) 7.76 (d, J=5.3 Hz, 1H)

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