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[ CAS No. 20887-95-0 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 20887-95-0
Chemical Structure| 20887-95-0
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Product Details of [ 20887-95-0 ]

CAS No. :20887-95-0 MDL No. :MFCD00065565
Formula : C8H15NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :ATVFTGTXIUDKIZ-YFKPBYRVSA-N
M.W :221.27 Pubchem ID :152319
Synonyms :

Calculated chemistry of [ 20887-95-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.78
TPSA : 114.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : 0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.35
Solubility : 9.85 mg/ml ; 0.0445 mol/l
Class : Very soluble
Log S (Ali) : -2.84
Solubility : 0.323 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.78
Solubility : 37.0 mg/ml ; 0.167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 20887-95-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20887-95-0 ]

* 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 [ 20887-95-0 ]
  • Downstream synthetic route of [ 20887-95-0 ]

[ 20887-95-0 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 76880-29-0 ]
  • [ 38240-29-8 ]
  • [ 20887-95-0 ]
Reference: [1] Chemistry Letters, 1981, p. 737 - 740
  • 2
  • [ 20887-95-0 ]
  • [ 100-39-0 ]
  • [ 5068-28-0 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 3
  • [ 20887-95-0 ]
  • [ 625-51-4 ]
  • [ 19746-37-3 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 4
  • [ 10389-65-8 ]
  • [ 20887-95-0 ]
YieldReaction ConditionsOperation in experiment
99% With tributylphosphine In tetrahydrofuran; water at 20℃; for 1 h; Cooling with ice (Boc-L-Cys-OH)2 (N,N'-di-t-butoxycarbonyl-L-cystine) (2.51 mmol) was dissolved in tetrahydrofuran (29.2 mL) and water (0.8 mL), and tributyl-phosphine (2.76 mmol) was then added to the solution under ice-cooled conditions. The temperature of this reaction liquid was brought back to room temperature, followed by the stirring of the reaction liquid for one hour at that temperature and the concentration of the reaction liquid. To the resulting residue, ethyl acetate (20 mL) and a 10percent aqueous citric acid solution (10 mL) were added to fractionate the residue and the resulting organic phase was washed with a saturated aqueous common salt solution (20 mL). The organic phase was concentrated and the resulting residue was purified using a silica gel column (n-hexane-ethyl acetate) to thus give Compound 22 as an oily product.Yield: 99percent. ESI MS m/z 220.1; (M-H)-; 1H NMR (400 MHz, CDCl3) δ: 5.47; (1H, brs), 4.65; (1H, brs), 3.09-2.97; (2H, m), 1.48; (9H, s)
Reference: [1] Patent: US2012/282386, 2012, A1, . Location in patent: Page/Page column 15
[2] Journal of Nanoparticle Research, 2017, vol. 19, # 6,
[3] Angewandte Chemie, 1993, vol. 105, # 2, p. 311 - 313
[4] Chemische Berichte, 1969, vol. 102, p. 1048 - 1052
[5] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 5
  • [ 52-90-4 ]
  • [ 24424-99-5 ]
  • [ 20887-95-0 ]
Reference: [1] Heterocycles, 1993, vol. 36, # 7, p. 1529 - 1539
[2] Organic Letters, 2014, vol. 16, # 2, p. 464 - 467
[3] Heterocyclic Communications, 2009, vol. 15, # 6, p. 397 - 400
[4] Heterocycles, 2004, vol. 62, p. 869 - 876
[5] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 23, p. 9984 - 9990
  • 6
  • [ 5068-28-0 ]
  • [ 20887-95-0 ]
Reference: [1] Journal of Chemical Research, 2004, # 1, p. 66 - 67
[2] Justus Liebigs Annalen der Chemie, 1962, vol. 658, p. 181 - 193
  • 7
  • [ 61925-77-7 ]
  • [ 20887-95-0 ]
Reference: [1] Journal of Chemical Research, 2004, # 1, p. 66 - 67
  • 8
  • [ 19746-37-3 ]
  • [ 20887-95-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 1, p. 273 - 275
[2] Journal of Organic Chemistry, 1989, vol. 54, # 1, p. 244 - 247
  • 9
  • [ 172749-96-1 ]
  • [ 20887-95-0 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 12, p. 2940 - 2949
  • 10
  • [ 52-90-4 ]
  • [ 130384-98-4 ]
  • [ 20887-95-0 ]
Reference: [1] Chemical Biology and Drug Design, 2012, vol. 80, # 2, p. 194 - 202
  • 11
  • [ 24424-99-5 ]
  • [ 52-89-1 ]
  • [ 20887-95-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 35, p. 10206 - 10210[2] Angew. Chem., 2015, vol. 127, # 35, p. 10344 - 10348,5
  • 12
  • [ 52-90-4 ]
  • [ 20887-95-0 ]
Reference: [1] Chemistry Letters, 1984, p. 237 - 238
  • 13
  • [ 18942-46-6 ]
  • [ 20887-95-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 1, p. 273 - 275
  • 14
  • [ 123577-64-0 ]
  • [ 20887-95-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 1, p. 273 - 275
  • 15
  • [ 89985-91-1 ]
  • [ 142-08-5 ]
  • [ 20887-95-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 12, p. 3570 - 3575
  • 16
  • [ 105678-24-8 ]
  • [ 2637-34-5 ]
  • [ 20887-95-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 12, p. 3570 - 3575
  • 17
  • [ 78221-57-5 ]
  • [ 20887-95-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 1, p. 273 - 275
  • 18
  • [ 24424-99-5 ]
  • [ 20887-95-0 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 12, p. 2940 - 2949
[2] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
[3] Journal of Nanoparticle Research, 2017, vol. 19, # 6,
  • 19
  • [ 52-90-4 ]
  • [ 34619-03-9 ]
  • [ 20887-95-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 20
  • [ 117310-05-1 ]
  • [ 20887-95-0 ]
  • [ 74185-01-6 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 1, p. 244 - 247
  • 21
  • [ 1070-19-5 ]
  • [ 20887-95-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1962, vol. 658, p. 181 - 193
  • 22
  • [ 18595-55-6 ]
  • [ 52-90-4 ]
  • [ 20887-95-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1968, vol. 716, p. 216 - 218
  • 23
  • [ 52-90-4 ]
  • [ 18595-34-1 ]
  • [ 20887-95-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1968, vol. 716, p. 175 - 185
  • 24
  • [ 117310-05-1 ]
  • [ 20887-95-0 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 1, p. 244 - 247
  • 25
  • [ 76880-29-0 ]
  • [ 38240-29-8 ]
  • [ 20887-95-0 ]
Reference: [1] Chemistry Letters, 1981, p. 737 - 740
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