Home Cart Sign in  
Chemical Structure| 4076-02-2 Chemical Structure| 4076-02-2

Structure of 4076-02-2

Chemical Structure| 4076-02-2

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

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

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

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 [ 4076-02-2 ]

CAS No. :4076-02-2
Formula : C3H7NaO3S3
M.W : 210.27
SMILES Code : O=S(CC(S)CS)([O-])=O.[Na+]
MDL No. :MFCD00007523
InChI Key :FGGPAWQCCGEWTJ-UHFFFAOYSA-M
Pubchem ID :2724039

Safety of [ 4076-02-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H319-H332-H372-H400
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501
Class:9
UN#:3077
Packing Group:

Computational Chemistry of [ 4076-02-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 41.08
TPSA ?

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

143.18 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

-6.37
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

-0.24
Log Po/w (WLOGP)?

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

0.84
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.

-0.14
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

-0.01
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-1.18

Water Solubility

Log S (ESOL):?

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

-0.79
Solubility 33.8 mg/ml ; 0.161 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.

-2.31
Solubility 1.03 mg/ml ; 0.00491 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

-0.31
Solubility 103.0 mg/ml ; 0.488 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

Low
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.

-7.75 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

1.0
Egan?

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

1.0
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

1.0
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)

3.24

Application In Synthesis of [ 4076-02-2 ]

* 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.

  • Upstream synthesis route of [ 4076-02-2 ]

[ 4076-02-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 301-04-2 ]
  • [ 51116-03-1 ]
  • [ 4076-02-2 ]
YieldReaction ConditionsOperation in experiment
78.8 g
Stage #1: With sodium ethanolate In ethanol at 23 - 25℃; for 1.5 h;
Stage #2: at 50 - 55℃; for 1 h;
1. Preparation of sodium hydrosulfide: put 3250ml of anhydrous ethanol into the 5L high pressure reactor, under stirring 110 g (1.60mol) of sodium ethoxide is added in one portion. After the addition, close and tighten the feeding port, control the internal temperature at below 25 °C passing through the jacket cooling water, under agitation passing high pressure hydrogen sulfide gas into the kettle through a hydrogen sulfide gas cylinder, the reaction pressure is stirred in the range of 0.3-0.5MPa for about 30 minutes, the pH of the solution is brought to a range of 6.5-7.5.2. Thiolation reaction: after the above reaction has been completed, the pressure in the kettle is released; open the kettle lid, one injection of 230.3 g (0.75mol) of sodium 2, 3-dibromo propanesulfonate. after the addition, tighten thekettle lid and control the internal temperature at 23 ° C ~ 25 ° C, under stirring the high pressure hydrogen sulfide gas is introduced into the kettle, carry on stirring reaction for 90 min when the pressure reaches 0.3~0.5Mpa. After decompressing, the hydrogen sulfide gas is vacuum-driven (the exhaust gas is absorbed in series by the caustic solution and the activated carbon), and the reaction liquid is pumped into another reaction bottle, and at room temperature slowly drop 36percent glacial acetic acid to adjust the pH at 4.6~4.7 and continue stirring for 30min, until the pH value is retested. Then let stand for 4h below 10°C. Filtering off sodium acetate after that obtained clear thiolation reaction solution.3. Lead salt reaction: dissolve 284.5 g of lead acetate (trihydrate) into 625 ml of preheated at 50 ° C ~ 55 ° C distilled water. In addition, the above thiolation reaction solution is transferred into a 5L reaction flask, and the temperature is raised at 50 ° C, under stirring adding an aqueous solution of lead acetate into the reaction solution. After the addition, continue stirring for 1 h, and then aging for 2h, then filter to the mother liquor. The crude lead salt cake is washed 3 times with hot water at 50 °C (800ml+600ml+400ml), after draining, use 1000ml with the same temperature hot water to stir and wash 30min. Finally, it is stirred once with 400 ml of cold anhydrous ethanol and dried under vacuum at 50 ° C until get dry, and then obtained 264.7 g of 2, 3-dimercaptopropanesulfonic acid lead salt complex.Lead salt yield (same as sodium 2, 3-dibromopropane sulfonate, the following examples are the same): 70.8percent.4. Lead removal, salt formation: 250g of 2, 3-dimercaptopropanesulfonic acid lead salt complex is put into a 3L reaction bottle, add 2000ml of anhydrous ethanol, and slowly pass hydrogen sulfide gas at room temperature with stirring, until the yellow 2,3-dimercaptopropanesulfonic acid lead salt all particles disappear completely and fully converted into black lead sulfide precipitate. After standing for 1 hour, the temperature is raised at 35 ° C to stir off the hydrogen sulfide gas. After that heat up at 60 ° C, adding activated carbon, stirring and de-coloring for 15 minutes, filtering, de-carbonization. Again under stirring the milled sodium bicarbonate powder is uniformly added into the filtrate, carefully neutralize at pΗ4.3. After the neutralization, continue stirring for 15 minutes, until the retest is unchanged, and then filter. The filtrate is placed in a freezer at 1 °C or below to cool and crystallize overnight. The crystals are filtered, washed once with cold anhydrous ethanol, dried and dried in vacuum to get dryness, and then obtained 97.8g of crude sodium 2, 3-dimercaptopropane sulfonate, the content is 95.6percent. Based on lead salts, the yield is 81.04percent.5. Refining: 95.0 g of crude sodium 2,3-dimercaptopropane sulfonate was put into the reaction flask.After adding 1300ml of 90percent ethanol, the temperature is raised to 65 ° C ~ 70 ° C,After the total dissolution, the powdered activated carbon was added, and the mixture was decolorized by stirring for 15 minutes, and then filtered.The clarified filtrate was placed in a refrigerator at 10 ° C to cool and crystallize overnight, filtered, washed and dried according to law.78.8 g of white sodium 2,3-dimercaptopropanesulfonate finished crystals were obtained. Product purity and yield results are listed in the table below:
References: [1] Patent: CN102531981, 2016, B, . Location in patent: Paragraph 0034; 0036; 0092; 0095; 0097; 0102; 0104.
  • 2
  • [ 51116-03-1 ]
  • [ 4076-02-2 ]
References: [1] Patent: CN104311466, 2017, B, . Location in patent: Paragraph 0032; 0035; 0038; 0039.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 4076-02-2 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 5325-43-9

A756609 [5325-43-9]

Sodium ethane-1,2-disulfonate

Similarity: 0.77

Chemical Structure| 2386-53-0

A134732 [2386-53-0]

Sodium dodecane-1-sulfonate

Similarity: 0.76

Chemical Structure| 22767-49-3

A149590 [22767-49-3]

Sodium pentane-1-sulfonate

Similarity: 0.76

Chemical Structure| 2386-54-1

A193325 [2386-54-1]

Sodium butane-1-sulfonate

Similarity: 0.76

Chemical Structure| 13419-61-9

A497732 [13419-61-9]

Sodium decane-1-sulfonate

Similarity: 0.76