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[ CAS No. 6317-97-1 ] {[proInfo.proName]}

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Chemical Structure| 6317-97-1
Chemical Structure| 6317-97-1
Structure of 6317-97-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6317-97-1 ]

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Product Details of [ 6317-97-1 ]

CAS No. :6317-97-1 MDL No. :MFCD01765414
Formula : C8H8N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :JBTWWCUXSHUDEJ-UHFFFAOYSA-N
M.W : 228.16 Pubchem ID :54694073
Synonyms :

Calculated chemistry of [ 6317-97-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.19
TPSA : 125.47 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : -1.48
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.16 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (Ali) : -3.88
Solubility : 0.0302 mg/ml ; 0.000133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.74
Solubility : 41.0 mg/ml ; 0.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 6317-97-1 ]

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 [ 6317-97-1 ]

* 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 [ 6317-97-1 ]

[ 6317-97-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6317-97-1 ]
  • [ 154012-15-4 ]
YieldReaction ConditionsOperation in experiment
72% I] Preparation of compound 5-1 2.0 g (8.77 mmol) of compound 5-H in 8.0 ml (86 mmol) phosphorus oxychloride are stirred at 800C for 74 hours. About half of the phosphorus oxychloride is then removed in vacuo and the remainig mixture is poured onto ice. The mixture is extracted with 3 x 30 ml of ethyl acetate. The combined organic phases are washed with 30 ml of aqueous sodium carbonate (10%), 2 x 30 ml water and 30 ml of brine, dried over Na2SO4 and evaporated in vacuo to give the crude product as a brown oil which is purified by column chromatography on silica gel (ethyl acetate/hexane 1:20) to give 1.67 g (72%) of the desired product as light yellow solid.1H-NMR (DMSO-de): 9.08 (s, IH); 4.40 (q, 2H); 1.35 (t, 3H).
72% With trichlorophosphate; at 80℃; for 74h; 2.0 g (8.77 mmol) of the product of example 8 step B in 8.0 ml (86 mmol) phosphorus oxychloride were stirred at 8O0C for 74 hours. About half of the phosphorus oxychloride was then removed in vacuo and the remainig mixture was poured onto ice. The mixture was extracted with 3 x 30 ml of ethyl acetate. The combined organic phases were washed with 30 ml of aqueous sodium carbonate (10%), 2 x 30 ml water and 30 ml of brine, dried over Na2SO4 and evaporated in vacuo to give the crude product as a brown oil which was purified by column chromatography on silica gel (ethyl acetate/hexane 1:20) to give 1.67 g(72%) of the desired product as light yellow solid.1H-NMR (DMSOd6): 9.08 (s, IH); 4.40 (q, 2H); 1.35 (t, 3H).
61.1% With trichlorophosphate; at 80℃; for 24h; Step 3: Preparation of ethyl 4,6-dichloro-5-nitronicotinate (16) A solution of ethyl 4,6-dihydroxy-5-nitronicotinate 15 (20.0 g, 87.7 mmol) in phosphorus oxychloride (80 ml, 874 mmol) was stirred at 80 C for 24 h. After half of the phosphorus oxychloride was removed under reduced pressure, the residue was poured into ice-water. The mixture was extracted with ethyl acetate twice, the combined organic phases were washed with aqueous sodium carbonate, water and brine respectively, dried over anhydrous Na2SO4. Filtration and evaporation gave the crude product as brown oil which was further purified by silica gel column chromatography using petroleum ether/ethyl acetate (3:1) as eluent to give 16 14.2 g as white crystalline solid, yield 61.1%. Mp 36-38 C. 1H NMR (300 MHz, DMSO-d6), delta (ppm): 9.07 (s, 1H), 4.39 (q, J = 6.0 Hz, 2H), 1.34 (t, J = 6.0 Hz, 3H). MS (ESI(+) 70 V) m/z: 264 [M+H]+.
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