Home Cart Sign in  
Chemical Structure| 117-59-9 Chemical Structure| 117-59-9

Structure of 117-59-9

Chemical Structure| 117-59-9

5-Hydroxynaphthalene-1-sulfonic acid

CAS No.: 117-59-9

4.5 *For Research Use Only !

Cat. No.: A102559 Purity: 60% (containing sodium salt )

Change View

Size Price

US Stock

Global Stock

In Stock
5g łÇǶÊÊ Inquiry Inquiry
10g łÇͶÊÊ Inquiry Inquiry
25g łÇď¶ÊÊ Inquiry Inquiry
100g łÍď¶ÊÊ Inquiry Inquiry
500g łÇóǶÊÊ Inquiry Inquiry
1kg ł§Êî¶ÊÊ Inquiry Inquiry

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • 5g

    łÇǶÊÊ

  • 10g

    łÇͶÊÊ

  • 25g

    łÇď¶ÊÊ

  • 100g

    łÍď¶ÊÊ

  • 500g

    łÇóǶÊÊ

  • 1kg

    ł§Êî¶ÊÊ

In Stock

- +

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 117-59-9 ]

CAS No. :117-59-9
Formula : C10H8O4S
M.W : 224.23
SMILES Code : O=S(C1=C2C=CC=C(O)C2=CC=C1)(O)=O
MDL No. :MFCD00065326
InChI Key :YLKCHWCYYNKADS-UHFFFAOYSA-N
Pubchem ID :67025

Safety of [ 117-59-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 117-59-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 55.83
TPSA ?

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

82.98 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.61
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

-0.17
Log Po/w (WLOGP)?

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

2.87
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

1.14

Water Solubility

Log S (ESOL):?

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

-1.55
Solubility 6.31 mg/ml ; 0.0282 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.

-1.12
Solubility 17.1 mg/ml ; 0.0763 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 0.312 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

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.

-7.79 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.

0.56

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)

2.0

Application In Synthesis of [ 117-59-9 ]

* 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 [ 117-59-9 ]

[ 117-59-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 926-39-6 ]
  • [ 117-59-9 ]
  • [ 88-45-9 ]
  • C21H18ClN4O11S3(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
(A). Dissolution: 100percent of the amount of 18.8 g of 2,5-diaminobenzenesulfonic acid was added to the water, and the pH was adjusted to 7 with 30percent sodium hydroxide solution at room temperature.(B) Step-by-step condensation: 200 g of crushed ice was added to the reactor, 100percent of 18.4 g of cyanuric chloride was added, 4 drops of ice-hardening aid and 5 minutes of ice- The solution was added with 97percent sodium bicarbonate to maintain pH = 2.5 ~ 3.0, temperature 0 ~ 5 , incubation reaction 4 ~ 5 hours, TLC plate to 2,5-diaminobenzenesulfonic acid completely disappeared as reaction End point, get a step condensate.(C). Two-step condensation: To the step 1 (b), add 14.1 g of ethanolamine sulfate, raise the temperature to 40 to 45 ° C over 30 minutes, adjust the pH to 6.5 to 7.0 with 15percent aqueous sodium carbonate, Plate to one step condensate disappeared into the reaction end, spare, get two step condensate.(D) Diazotization: 30.4 g of 30percent of industrial hydrochloric acid was added to the two-step condensate obtained in step (c), and the temperature was adjusted to 10 to 15 ° C. 7.33 g of sodium nitrite was rapidly added, and the reaction solution was kept Blue, stirring reaction 2 hours, the reaction is completed after the addition of sulfamic acid to eliminate unreacted nitrous acid, get diazo liquid, spare.(E). Coupling: 22.4 g of 1-naphthol-5-sulfonic acid was added to the reactor, and the diazonium solution of step (d) was added dropwise over 20 minutes at 20 to 25 ° C with 15percent Sodium aqueous solution to maintain the reaction pH = 6.0 ~ 7.0, with diazonium salt disappeared as the reaction end, in the coupling solution, that is, (6) reactive dye solution.(F). Salting: To the solution obtained in step (e), add sodium chloride to the solution, where the ratio of sodium chloride to the solution is 0.1 g: 1 mL, filter, filter the cake, dry and crush the finished dye.
 

Historical Records

Technical Information

Categories