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Chemical Structure| 6317-97-1 Chemical Structure| 6317-97-1

Structure of 6317-97-1

Chemical Structure| 6317-97-1

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CAS No.: 6317-97-1

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Product Details of [ 6317-97-1 ]

CAS No. :6317-97-1
Formula : C8H8N2O6
M.W : 228.16
SMILES Code : O=C(OCC)C1=CN=C(O)C([N+]([O-])=O)=C1O
MDL No. :MFCD01765414
InChI Key :JBTWWCUXSHUDEJ-UHFFFAOYSA-N
Pubchem ID :54694073

Safety of [ 6317-97-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 6317-97-1 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

125.47 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.2
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.63
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.58
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-1.01
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.48
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.18

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.29
Solubility 1.16 mg/ml ; 0.00507 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.88
Solubility 0.0302 mg/ml ; 0.000133 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.74
Solubility 41.0 mg/ml ; 0.18 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.53 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.25

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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