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[ CAS No. 1633-41-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1633-41-6
Chemical Structure| 1633-41-6
Structure of 1633-41-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1633-41-6 ]

CAS No. :1633-41-6 MDL No. :MFCD00971952
Formula : C6H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 153.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1633-41-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.36
TPSA : 70.74 ?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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -1.12
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.27 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -2.3
Solubility : 0.763 mg/ml ; 0.00498 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.27 mg/ml ; 0.0148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1633-41-6 ]

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 [ 1633-41-6 ]

* 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 [ 1633-41-6 ]

[ 1633-41-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 31872-62-5 ]
  • [ 1633-41-6 ]
YieldReaction ConditionsOperation in experiment
7.17 g (88%) With methylamine; In ethanol; EXAMPLE 1 endo-4-(1-Aza-bicyclo[2.2.1]hept-3-yloxy)-1-methyl-1H-imidazo[4,5-c]pyridine <strong>[31872-62-5]4-Methoxy-3-nitropyridine</strong> (8.17 g, 53.0 mmol) was transferred to a bomb in EtOH (5-10 mL). To this was added a solution of methylamine in EtOH (26.4 mL, 8.03M, 0.212 mol). The bomb was sealed and lowered into an oil bath at 120° C. The bath temperature fell to 90° C. and remained that way for 2 hours. The temperature was raised to 140° C. over 0.5 hour and held there 0.5 hour. The contents were transferred to a flask with EtOH (not very soluble) and the solvent was evaporated. Flash chromatography on silica gel with a gradient of CH2 Cl2 /CH3 OH gave 7.17 g (88percent) of 4-methylamino-3-nitropyridine as a yellow solid: nap 155°-158° C.
7.17 g (88%) With methylamine; In ethanol; EXAMPLE 1 endo-4-(1-Aza-bicyclo[2.2.1]hept-3-yloxy)-1-methyl-1H-imidazol[4,5-c]pyridine <strong>[31872-62-5]4-Methoxy-3-nitropyridine</strong> (8.17 g, 53.0 mmol) was transferred to a bomb in EtOH (5-10 mL). To this was added a solution of methylamine in EtOH (26.4 mL, 8.03M, 0.212 mol). The bomb was sealed and lowered into an oil bath at 120° C. The bath temperature fell to 90° C. and remained that way for 2 hours. The temperature was raised to 140° C. over 0.5 hour and held there 0.5 hour. The contents were transferred to a flask with EtOH (not very soluble) and the solvent was evaporated. Flash chromatography on silica gel with a gradient of CH2 Cl2 /CH3 OH gave 7.17 g (88percent) of 4-methylamino-3-nitropyridine as a yellow solid: mp 155°-158° C.
With methylamine; In ethanol; water; for 3h;Reflux; Example 210 55.1 methyl-(3-nitropyridin-4-yl)-amine 2.36 g <strong>[31872-62-5]4-methoxy-3-nitro-pyridine</strong> and 2.33 ml methylamine (40percent in water) are refluxed in 25 ml of ethanol for 3 h. Then the reaction mixture is evaporated to dryness. 2.3 g product are obtained as a solid.
With methylamine; In ethanol; water; 30.1methyl-(3-nitropyridin-4-yl)-amine2.36 g <strong>[31872-62-5]4-methoxy-3-nitro-pyridine</strong> and 2.33 ml methylamine (40percent in water) are refluxed in 25 ml of ethanol for 3 h.Then the reaction mixture is evaporated to dryness.2.3 g product are obtained in the form of a solid.

  • 2
  • [ 31872-62-5 ]
  • [ 74-89-5 ]
  • [ 1633-41-6 ]
YieldReaction ConditionsOperation in experiment
2.3 g In ethanol; water; for 3h;Reflux; 30.1 methyl-(3-nitropyridin-4-yl)-amine 2.36 g <strong>[31872-62-5]4-methoxy-3-nitro-pyridine</strong> and 2.33 ml methylamine (40percent in water) are refluxed in 25 ml of ethanol for 3 h. Then the reaction mixture is evaporated to dryness. 2.3 g product are obtained as a solid.
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