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[ CAS No. 824-79-3 ] {[proInfo.proName]}

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Chemical Structure| 824-79-3
Chemical Structure| 824-79-3
Structure of 824-79-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 824-79-3 ]

CAS No. :824-79-3 MDL No. :MFCD00013136
Formula : C7H7NaO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KFZUDNZQQCWGKF-UHFFFAOYSA-M
M.W :178.18 Pubchem ID :2723791
Synonyms :

Calculated chemistry of [ 824-79-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.73
TPSA : 59.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.51
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : -1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.07 mg/ml ; 0.00601 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.808 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.09 mg/ml ; 0.00612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 824-79-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 824-79-3 ]

* 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 [ 824-79-3 ]
  • Downstream synthetic route of [ 824-79-3 ]

[ 824-79-3 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 71-23-8 ]
  • [ 824-79-3 ]
  • [ 599-91-7 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 35, p. 27439 - 27442
  • 2
  • [ 288-88-0 ]
  • [ 824-79-3 ]
  • [ 13578-51-3 ]
YieldReaction ConditionsOperation in experiment
55% With N-Bromosuccinimide In 1,4-dioxane at 25℃; for 12 h; General procedure: Azoles 1 (0.5 mmol), sodium sulfinate 2 (1.0 mmol) and NBS (0.5 mmol) were dissolved in 2 mL of 1,4-dioxane solvent. the reaction mixture was stirred at room temperature under air for 12 h. After the reaction, the resulting mixture was extracted with EtOAc. The combined organic phase was dried over anhydrous Na2SO4 and the solvent was then removed under vacuum. The residue was purified by flash column chromatography on silica gel (petroleumether/ethyl acetate, 3:1) to afford the corresponding product.
Reference: [1] Tetrahedron, 2017, vol. 73, # 17, p. 2504 - 2511
  • 3
  • [ 288-32-4 ]
  • [ 824-79-3 ]
  • [ 2232-08-8 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 7, p. 1575 - 1582
  • 4
  • [ 824-79-3 ]
  • [ 67-63-0 ]
  • [ 2307-69-9 ]
YieldReaction ConditionsOperation in experiment
74% at 20℃; for 0.25 h; General procedure: Iodobenzene diacetate (DIB, 0.24 mmol, 1.2 equiv) was added at room temperature to avigorously stirred solution of dichloromethane (0.5 mL), alcohol (0.5 mL), sulfinate (0.2mmol, 1 equiv) and acetic acid (0.01 to 0.05 mL) or TBAC (55.5 mg, 0.2 mmol, 2 equiv) tosolve the sulfonate salt. The mixture was then stirred for 15 min (followed by TLC with amixture of acetic acid/ethyl acetate/hexane) and then filtered on silica with ethyl acetate.The residue was purified by silica gel chromatography with a mixture of ethylacetate/hexane to give sulfonate product 4, 6 and 8.
Reference: [1] Beilstein Journal of Organic Chemistry, 2018, vol. 14, p. 1203 - 1207
  • 5
  • [ 110-59-8 ]
  • [ 824-79-3 ]
  • [ 1671-77-8 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 29, p. 7996 - 7999
  • 6
  • [ 75-21-8 ]
  • [ 824-79-3 ]
  • [ 22381-54-0 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 4, p. 569 - 573
[2] Journal of the Chemical Society, 1949, p. 278,281
  • 7
  • [ 824-79-3 ]
  • [ 107-07-3 ]
  • [ 22381-54-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 30, p. 357
[2] Chemische Berichte, 1921, vol. 54, p. 323
[3] Tetrahedron, 2006, vol. 62, # 22, p. 5223 - 5247
  • 8
  • [ 824-79-3 ]
  • [ 107-07-3 ]
  • [ 80-41-1 ]
YieldReaction ConditionsOperation in experiment
51% With [bis(acetoxy)iodo]benzene In dichloromethane at 20℃; for 0.25 h; General procedure: Iodobenzene diacetate (DIB, 0.24 mmol, 1.2 equiv) was added at room temperature to avigorously stirred solution of dichloromethane (0.5 mL), alcohol (0.5 mL), sulfinate (0.2mmol, 1 equiv) and acetic acid (0.01 to 0.05 mL) or TBAC (55.5 mg, 0.2 mmol, 2 equiv) tosolve the sulfonate salt. The mixture was then stirred for 15 min (followed by TLC with amixture of acetic acid/ethyl acetate/hexane) and then filtered on silica with ethyl acetate.The residue was purified by silica gel chromatography with a mixture of ethylacetate/hexane to give sulfonate product 4, 6 and 8.
Reference: [1] Beilstein Journal of Organic Chemistry, 2018, vol. 14, p. 1203 - 1207
  • 9
  • [ 824-79-3 ]
  • [ 107-13-1 ]
  • [ 19542-67-7 ]
Reference: [1] Synlett, 2001, # 12, p. 1913 - 1916
[2] Synthetic Communications, 2013, vol. 43, # 12, p. 1692 - 1707
[3] European Journal of Organic Chemistry, 2010, # 29, p. 5633 - 5641
  • 10
  • [ 824-79-3 ]
  • [ 19542-67-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1029 - 1032
  • 11
  • [ 4554-16-9 ]
  • [ 824-79-3 ]
  • [ 19542-67-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1977, vol. 13, # 7, p. 1302 - 1305[2] Zhurnal Organicheskoi Khimii, 1977, vol. 13, # 7, p. 1418 - 1422
  • 12
  • [ 871-29-4 ]
  • [ 824-79-3 ]
  • [ 19542-67-7 ]
Reference: [1] Journal of Organic Chemistry, 1964, vol. 29, p. 1800 - 1808
  • 13
  • [ 123-77-3 ]
  • [ 824-79-3 ]
  • [ 10396-10-8 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, p. 116 - 122
  • 14
  • [ 824-79-3 ]
  • [ 36635-66-2 ]
Reference: [1] Organic Syntheses, 2000, vol. 77, p. 198 - 198
[2] Patent: WO2018/53588, 2018, A1,
  • 15
  • [ 824-79-3 ]
  • [ 98959-89-8 ]
Reference: [1] Patent: WO2015/17335, 2015, A1,
[2] Patent: WO2015/35032, 2015, A1,
[3] Patent: WO2015/160654, 2015, A1,
  • 16
  • [ 2216-51-5 ]
  • [ 824-79-3 ]
  • [ 1517-82-4 ]
Reference: [1] Canadian Journal of Chemistry, 1985, vol. 63, p. 1263 - 1267
  • 17
  • [ 2942-13-4 ]
  • [ 824-79-3 ]
  • [ 101078-51-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 22, p. 7675 - 7679
  • 18
  • [ 824-79-3 ]
  • [ 165806-95-1 ]
Reference: [1] Organic Syntheses, 2000, vol. 77, p. 198 - 198
[2] Journal of Medicinal Chemistry, 2018,
  • 19
  • [ 824-79-3 ]
  • [ 263389-54-4 ]
Reference: [1] Organic Syntheses, 2000, vol. 77, p. 198 - 198
  • 20
  • [ 824-79-3 ]
  • [ 131341-86-1 ]
Reference: [1] Patent: CN103497180, 2016, B,
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