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Chemical Structure| 135-76-2 Chemical Structure| 135-76-2

Structure of 135-76-2

Chemical Structure| 135-76-2

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Product Details of [ 135-76-2 ]

CAS No. :135-76-2
Formula : C10H7NaO4S
M.W : 246.22
SMILES Code : O=S(C1=CC=C2C=C(O)C=CC2=C1)([O-])=O.[Na+]
MDL No. :MFCD00070488
InChI Key :ZPWQALCOMQRMRK-UHFFFAOYSA-M
Pubchem ID :23667648

Safety of [ 135-76-2 ]

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

Computational Chemistry of [ 135-76-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 53.98
TPSA ?

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

85.81 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

-5.69
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

0.27
Log Po/w (WLOGP)?

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

2.53
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.

1.62
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

0.77
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.1

Water Solubility

Log S (ESOL):?

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

-1.93
Solubility 2.87 mg/ml ; 0.0117 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.63
Solubility 5.73 mg/ml ; 0.0233 mol/l
Class?

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

Very 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

-2.86
Solubility 0.343 mg/ml ; 0.00139 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

Yes
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.

-7.61 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

1.0 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)

2.03

Application In Synthesis of [ 135-76-2 ]

* 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 [ 135-76-2 ]

[ 135-76-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1310-58-3 ]
  • [ 135-76-2 ]
  • [ 50594-82-6 ]
  • [ 67-68-5 ]
  • 6-(2,6-dichloro-4-trifluoromethyl-phenoxy)-naphthalene-2-sulphonic acid sodium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step 1 (VII-1): STR29 124 g (0.5 mol) of <strong>[50594-82-6]3,4,5-trichlorobenzotrifluoride</strong> are added to a stirred mixture of 135 g (0.5 mol) of the sodium salt of 6-hydroxy-naphthalene-2-sulphonic acid, 30 g (0.54 mol) of potassium hydroxide powder and 1,000 ml of dimethyl sulphoxide, and the reaction mixture is stirred first for 3 hours at 60 C. and then for 15 hours at 20 C. After the mixture has been concentrated, the residue is digested with water, and the product which has been obtained in crystalline form is isolated by filtration with suction. This gives 209.5 g (91% of theory) of the sodium salt of 6-(2,6-dichloro-4-trifluoromethyl-phenoxy)-naphthalene-2-sulphonic acid, which melts above 310 C. with decomposition.
  • 2
  • [ 135-76-2 ]
  • [ 81-16-3 ]
  • C20H12N2O7S2(2-)*Sr(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
A diazo slurry is prepared by dissolving 13.4 parts of 2- AMINONAPHTAHLENE-1-SULFONIC acid in 140 parts of water and 4. 8 parts of 50% sodium hydroxide solution. The solution is cooled to 0 C. by the addition of ice and diazotized by the addition of 17 parts of a 25% solution of sodium nitrite and 22 parts of 20 Baume hydrochloric acid and stirring the slurry at 5- 10 C. for 40 minutes. Excess nitrite is quenched with sulfamic acid. A small amount of an antifoam agent is used to control the foam. A coupler slurry is prepared by dissolving 15.4 parts of sodium salt of 2-hydroxy-naphthalene-6-sulfonic acid (Schaeffer's Salt) in 500 parts of water containing 4.5 parts of 50% sodium hydroxide. Alkylamine-guanidine polyoxyethanol (1.7 parts) is added and the slurry is cooled to 20 C. with ice. The diazo slurry is coupled into the coupler slurry over a period of 30 minutes while maintaining the pH at 6-8. The pH of the slurry is then raised to 9.8 by addition of 10 percent solution of sodium hydroxide and the mixture is stirred 20 minutes. Alkylamine-guanidine polyoxyethanol (1.0 part) is added, the pH is adjusted to 6.5 and 24 parts strontium nitrate are added. The slurry is stirred for 50 minutes at pH 7.5, and heated at a rate of approximately 1 C. /MINUTE TO BOILING AND BOILED FOR TWO HOURS. THE SLURRY IS THEN ICED TO LOWER than 50 C. and filtered ; the filter cake is washed with water, dried overnight at 80 C. and pulverized to give a red pigment powder. Referring to Figure 1, an X-ray diffraction pattern of the Example 1 pigment shows high diffraction intensity at diffraction angles (CT: 2. 0S, SS: 0.020 dg, WL: 1.5406) of 10. 4, 17. 5, 18. 7, 21. 6 and 23, moderate diffraction intensities at 14. 4, 15, 24. 4, 24. 8, 25. 2 and 26. 2 and relatively low diffraction intensities at 15. 4, 17. 5, 17. 8, 19. 3, 20, 21, 21. 8, 26. 6, 28. 6, 30. 2, 31. 6, 32. 1, 34. 8 and 38. The X-ray diffraction pattern indicates that the material is of a crystalline nature. The sharp and accountable peaks of Figure 1 indicate that the pigment of Example 1 made in accordance with the present invention is essentially pure. Example 4 The procedure of Example 1 is repeated except that after alkylamine- guanidine POLYOXYETHANOL is added (second instance) the pH is adjusted to 6 instead of 7.5 to give a red pigment powder.
The procedure of Example 1 is repeated except that 1.7g of bis (2- HYDROXYETHLY) cocamine oxide is added instead of 1.0 part of alkylamine- guanidine polyoxyethanol to give a red pigment powder. Example 3 The procedure of Example 2 is repeated except that after bis (2- HYDROXYETHLY) cocamine oxide is added, the pH is adjusted to 9.2 instead of 7.5 to give a red pigment powder.
Comparative Example 1 The procedure of Example 1 is repeated except that after coupling alkylamine-guanidine polyoxyethanol is not added to give a red pigment powder. Comparative Example 2 The procedure of Example 4 is repeated except that after coupling alkylamine-guanidine polyoxyethanol is not added to give a red pigment powder.
  • 3
  • [ 135-76-2 ]
  • [ 81-16-3 ]
  • C20H12N2O7S2(2-)*Ca(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
A diazo slurry is prepared by dissolving 13.4 parts of 2- AMINONAPHTAHLENE-1-SULFONIC acid in 140 parts of water and 4.8 parts of 50% sodium hydroxide solution. The solution is cooled to 0 C. by the addition of ice and diazotized by the addition of 17 parts of a 25% solution of sodium nitrite and 22 parts of 20 Baume hydrochloric acid and stirring the slurry at 5- 10 C. for 40 minutes. Excess nitrite is quenched with sulfamic acid. A small amount of an antifoam agent is used to control the foam. A coupler slurry is prepared by dissolving 15.4 parts of sodium salt of 2-hydroxy-naphthalene-6-sulfonic acid (Schaeffer's Salt) by heating in 500 parts of water containing 4.5 parts of 50% sodium hydroxide. The slurry is cooled to 20 C. with ice. The diazo slurry is coupled into the coupler slurry over a period of 30 minutes while maintaining the pH at 6-8. The pH of the slurry is then raised to 9.8 by addition of 10 percent solution of sodium hydroxide followed by the addition of and 2.5 parts of bis (2-hydroxyethyl) cocamine oxide. The mixture is stirred 20 minutes, pH is adjusted to 8 and 22 parts calcium chloride are added. The slurry is stirred for 50 minutes and heated to boiling at a rate of APPROXIMATELY 1 C. /MINUTE AND BOILED FOR TWO HOURS. THE SLURRY IS THEN ICED to lower than 50 C. and filtered; the filter cake is washed with water, dried overnight at 80 C. and pulverized to give a red pigment powder. Example 2 The procedure of Example 1 is repeated except that after addition of bis (2-hydroxyethyl) cocamine oxide, the pH is adjusted to 6.5 instead of 8 to give a red pigment powder. Example 3 The procedure of Example 1 is repeated except that after addition of bis (2-hydroxyethyl) cocamine oxide, the pH is adjusted to 5 instead of 8 to give a red pigment powder.
The procedure of Example 1 is repeated except that 2 parts of alkylamine-guanidine polyoxyethanol are added instead of 1.7 parts of bis (2- hydroxyethyl) cocamine oxide to give a red pigment powder. Example 5 The procedure of Example 4 is repeated except that after addition of alkylamine-guanidine polyoxyethanol, the pH is adjusted to 6.5 instead of 8 to give a red pigment powder
The procedure of Example 1 is repeated except that bis (2- hydroxyethyl) cocamine oxide is not added to the reaction mixture to give a red pigment powder. Comparative Example 2 The procedure of Comparative Example 1 is repeated except that before the addition of calcium chloride, the pH is adjusted to 6.5 instead of 8 to give a red pigment powder.
 

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