Home Cart 0 Sign in  

[ CAS No. 825-90-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 825-90-1
Chemical Structure| 825-90-1
Structure of 825-90-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 825-90-1 ]

Related Doc. of [ 825-90-1 ]

Alternatived Products of [ 825-90-1 ]

Product Details of [ 825-90-1 ]

CAS No. :825-90-1 MDL No. :MFCD00044734
Formula : C6H5NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :BYMHXIQVEAYSJD-UHFFFAOYSA-M
M.W : 196.16 Pubchem ID :4379756
Synonyms :

Calculated chemistry of [ 825-90-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.47
TPSA : 85.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : -7.86
Log Po/w (XLOGP3) : -1.83
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : -1.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.21
Solubility : 122.0 mg/ml ; 0.62 mol/l
Class : Very soluble
Log S (Ali) : 0.55
Solubility : 689.0 mg/ml ; 3.51 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.17
Solubility : 13.3 mg/ml ; 0.0678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 825-90-1 ]

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 [ 825-90-1 ]

* 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.

  • Upstream synthesis route of [ 825-90-1 ]
  • Downstream synthetic route of [ 825-90-1 ]

[ 825-90-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 825-90-1 ]
  • [ 87001-32-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2005, vol. 3, # 14, p. 2513 - 2518
[2] European Journal of Medicinal Chemistry, 1991, vol. 26, # 4, p. 403 - 413
[3] Patent: US2012/116072, 2012, A1,
[4] Patent: US2012/323006, 2012, A1,
[5] European Journal of Medicinal Chemistry, 2013, vol. 62, p. 379 - 394
[6] Patent: WO2014/29983, 2014, A1,
[7] Patent: US2014/275108, 2014, A1,
[8] Journal of Medicinal Chemistry, 2014, vol. 57, # 23, p. 9971 - 9982
[9] Archiv der Pharmazie, 2017, vol. 350, # 1,
  • 2
  • [ 825-90-1 ]
  • [ 98995-40-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 21, p. 6466 - 6476
  • 3
  • [ 98-67-9 ]
  • [ 825-90-1 ]
Reference: [1] Patent: EP2035505, 2016, B1, . Location in patent: Paragraph 0184; 0188
  • 4
  • [ 3885-04-9 ]
  • [ 825-90-1 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 5, p. 1682 - 1688
[2] Helvetica Chimica Acta, 2003, vol. 86, # 4, p. 1167 - 1174
  • 5
  • [ 108-95-2 ]
  • [ 825-90-1 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 20, p. 6814 - 6817
  • 6
  • [ 3282-30-2 ]
  • [ 825-90-1 ]
  • [ 150374-99-5 ]
YieldReaction ConditionsOperation in experiment
81.1%
Stage #1: With triethylamine In dichloromethane at 20 - 25℃; for 2.08333 h;
Stage #2: With thionyl chloride In N,N-dimethyl-formamide at 20 - 25℃; for 2.25 h;
Sodium 4-hydroxybenzenesulfonate (3) (1.0 g, 0.0049 mol),Addition of a solution of DCM (6 ml) and TEA (1.0 g, 0.0098 mol) in pivaloyl chloride (0.84 g, 0.0069 mol) is carried out dropwise at 20-25 ° C. under magnetic stirring in about 5 minutes. The mixtureContinue stirring at 20-25 ° C for 2 hours while monitoring with HPLC. After completion of the reaction,DMF (0.11 g, 0.0015 mol) was added,Thionyl chloride (0.77 g, 0.0064 mol) is added dropwise at 20-25 ° C. over 15 minutes. The mixtureWhile monitoring by HPLC,Stirring is continued for 2 hours at this temperature. After completion of the reaction,The solvent was removed by evaporation under reduced pressure,Toluene (10 ml) was added,The salt was filtered off,The solvent is concentrated under reduced pressure. To the resulting residue,5 ml of n-hexane was added,next,It was cooled to 0 ° C.,The resulting suspension is filtered,Wash the product with n-hexane. 1.1 g of a pale yellow solid (81.1percent).
Reference: [1] Patent: JP5746484, 2015, B2, . Location in patent: Paragraph 0003; 0006; 0009; 0015; 0036; 0037
  • 7
  • [ 825-90-1 ]
  • [ 150374-99-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 12, p. 2115 - 2134
[2] Patent: JP5746484, 2015, B2,
[3] Journal of Organic Chemistry, 2018, vol. 83, # 8, p. 4323 - 4335
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 825-90-1 ]

Aryls

Chemical Structure| 135-76-2

[ 135-76-2 ]

Sodium 6-hydroxynaphthalene-2-sulfonate

Similarity: 0.84

Chemical Structure| 825652-02-6

[ 825652-02-6 ]

Sodium 6-hydroxynaphthalene-2-sulfonate xhydrate

Similarity: 0.84

Chemical Structure| 25679-39-4

[ 25679-39-4 ]

3,5-Di-tert-butyl-4-hydroxybenzenesulfonic acid

Similarity: 0.76

Chemical Structure| 657-84-1

[ 657-84-1 ]

Sodium p-toluenesulfonate

Similarity: 0.75

Chemical Structure| 304675-74-9

[ 304675-74-9 ]

Sodium 4-vinylbenzenesulfonate hydrate

Similarity: 0.73