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[ CAS No. 89282-12-2 ] {[proInfo.proName]}

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Chemical Structure| 89282-12-2
Chemical Structure| 89282-12-2
Structure of 89282-12-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 89282-12-2 ]

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Product Details of [ 89282-12-2 ]

CAS No. :89282-12-2 MDL No. :MFCD20278218
Formula : C5H4N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BKYGVGWYPFVKTK-UHFFFAOYSA-N
M.W : 156.10 Pubchem ID :54676840
Synonyms :

Calculated chemistry of [ 89282-12-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.11
TPSA : 99.17 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : -1.48
Log Po/w (SILICOS-IT) : -1.65
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.44 mg/ml ; 0.00925 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.125 mg/ml ; 0.0008 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.24
Solubility : 89.4 mg/ml ; 0.573 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 89282-12-2 ]

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

Application In Synthesis of [ 89282-12-2 ]

* 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 [ 89282-12-2 ]

[ 89282-12-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 89282-12-2 ]
  • [ 629655-23-8 ]
  • 2
  • [ 89282-12-2 ]
  • [ 56-37-1 ]
  • [ 165547-79-5 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate; In acetonitrile; Step A: 4-Chloro-2-hydroxy-3-nitropyridine Phosphorous oxychloride (63.4 mL, 0.68 mol) was added dropwise to a stirred mixture of 2,4-dihydroxy-3-nitropyridine (28.92 g, 0.17 mol) and benzyl triethylammonium chloride (155 g, 0.68 mol) in acetonitrile (560 mL). The reaction mixture was warmed to 60 C. for 1 h then was heated to reflux for 1 h. The reaction was cooled and the volatiles were evaporated in vacuo. An ice/water slurry (500 mL) was added to the residual oil and the mixture was stirred for 3 h at 0 C. The solids were collected by filtration, washing with water and hexanes to give the title compound as a solid; NMR (CD3 OD); d 2.33 (s, 3H), 6.39 (s, 1H).
  • 3
  • [ 89282-12-2 ]
  • [ 165547-79-5 ]
YieldReaction ConditionsOperation in experiment
89% With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 0 - 20℃; for 4h; To 2,4-dihydroxy-3-nitropyridine (5.00 g, 0.032 mol) at 0 COxalyl chloride (4.07, 0.032 mol) and 5 drops of DMF were added dropwise to dichloromethane (80 mL).The reaction was allowed to rise at room temperature for 4 hours. After the reaction was completed, dichloromethane (100 mL) was added.Wash with saturated sodium bicarbonate solution, water and saturated brine.Dry over anhydrous sodium sulfate. filter,Concentration under reduced pressure gave the product (5.00 g, 89%).
81% With oxalyl dichloride; In N,N-dimethyl-formamide; acetonitrile; at 10 - 35℃; for 0.5h; To a mixture of DMF (7 mL) and acetonitrile (75 mL) was added a solution of oxalyl chloride (8.2 mL, 96.15 mmol) in acetonitrile (15 mL) in drop wise manner. After complete addition, the solution was stirred for 10 minute, and 3- nitropyridine-2 , 4-diol (10 g, 64.10 mmol) was added thereto, and the mixture was continued to stir at room temperature for 30 minutes. The reaction completion was confirmed by TLC, then the acetonitrile was removed under vacuum. The resulting residue was diluted with ice cold water (100 mL) , and the precipitated solid was collected by filtration, and washed with cold water (20 mL) followed by n-hexane (20 mL) . The obtained solid was dried under vacuum to give the title compound (90 g, 81 %) . MS (ESI) m/z: 174.9 (M+l) ; XH NMR (400 MHz, DMSO-d6) : δ 6.59 (d, J = 6.8 Hz, 1H) , 7.76 (d, J = 6.8 Hz, 1H) , 13.10 (br s, 1H) .
69% (1) 4-chloro-3-nitropyridin-2-ol 3-nitropyridin-2,4-diol (1.56 g, 10 mmol) was dissolved in 10 mL MeOH, to which isopropylamine (2.14 mL, 25 mmol) was added, heated to 50 C. and reacted for 2 h. The solvent was concentrated. The residue was dissolved in POCl3 (6 mL), and the stirring was continued for 36 h at room temperature. It was poured into cold water, and the solid obtained through filtration was dried under vacuum to afford 1.2 g light yellow solid with a yield of 69%.
69% (1) 4-chloro-3-nitropyridin-2-ol 3-nitropyridin-2,4- diol (1.56 g, 10 mmol) was dissolved in 10 mL MeOH, to which isopropylamine (2.14 mL, 25 mmol) was added, heated to 50 C and reacted for 2 h. The solvent was concentrated. The residue was dissolved in POCl3 (6 mL), and the stirring was continued for 36 h at room temperature. It was poured into cold water, and the solid obtained through filtration was dried under vacuum to afford 1.2 g light yellow solid with a yield of 69%.

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