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[ CAS No. 31872-62-5 ] {[proInfo.proName]}

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Chemical Structure| 31872-62-5
Chemical Structure| 31872-62-5
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Quality Control of [ 31872-62-5 ]

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Product Details of [ 31872-62-5 ]

CAS No. :31872-62-5 MDL No. :MFCD00209661
Formula : C6H6N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BZPVREXVOZITPF-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :355832
Synonyms :

Calculated chemistry of [ 31872-62-5 ]      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 : 39.55
TPSA : 67.94 ?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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -0.8
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 5.14 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.43 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 4.68 mg/ml ; 0.0303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 31872-62-5 ]

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

Application In Synthesis of [ 31872-62-5 ]

* 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 [ 31872-62-5 ]

[ 31872-62-5 ] Synthesis Path-Downstream   1~12

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  • 2-((3-nitropyridin-4-yl)oxy)ethanol [ No CAS ]
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  • (3-nitro-[4]pyridyl)-<i>o</i>-tolyl-amine [ No CAS ]
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  • [ 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]+.

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