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[ CAS No. 1119-62-6 ] {[proInfo.proName]}

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Chemical Structure| 1119-62-6
Chemical Structure| 1119-62-6
Structure of 1119-62-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1119-62-6 ]

CAS No. :1119-62-6 MDL No. :MFCD00002780
Formula : C6H10O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :YCLSOMLVSHPPFV-UHFFFAOYSA-N
M.W : 210.27 Pubchem ID :95116
Synonyms :

Calculated chemistry of [ 1119-62-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.68
TPSA : 125.2 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) : -7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.62
Solubility : 50.6 mg/ml ; 0.241 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.76 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.47
Solubility : 70.4 mg/ml ; 0.335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 1119-62-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1119-62-6 ]

* 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 [ 1119-62-6 ]
  • Downstream synthetic route of [ 1119-62-6 ]

[ 1119-62-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6066-82-6 ]
  • [ 1119-62-6 ]
  • [ 57757-57-0 ]
YieldReaction ConditionsOperation in experiment
85% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 2 h; To the solution of 3,3'-dithioldipropionic acid (1 g, 4.75 mmol) in dichloromethane (20 mL), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (WSC) (2.16 g, 10.5 mmol) and N-hydroxysuccinimide (1.21 g, 10.5 mmol) were added. The mixture was stirred for 2 h at room temperature. The solution was concentrated in vacuo, and the obtained residue was subjected to silica column chromatography (ethyl acetate/hexane = 1:5) to give the NHS ester 2 (1.63 g, 85percent). 1H NMR (DMSO-d6, 400 MHz) δ 3.16 (m, 8H), 2.82 (s, 8H). FAB (DMSO-d6) [(M+H)+] calcd 405, found 405.
70% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; One kind of bis(succinimidyl) 3,3'-dithiodipropionate synthesis, the following steps: -; Weigh 3,3'-thiodipropionic acid (6.0g, 0.028mol), N-hydroxysuccinimide (8.0g, 0.06mol), EDC hydrochloride (13g, 0.06 mol), into a 100mL round bottom flask, 40mL of methylene chloride was added, stirred at room temperature, the solid gradually dissolved overnight reaction, there is generated a white solid. Filtered and dried to give the product (8.05g, white solid), yield 70percent.
49% With dicyclohexyl-carbodiimide In dichloromethane; acetone at 20℃; for 24 h; .
3,3'-Dithiobis(propanoic acid) (9.5 g, 45.2 mmol) was dissolved in a mixture of acetone (600 mL) and dichloromethane (600 mL) with stirring at room temperature. N-Hydroxysuccinimide (12.68 g, 110.2 mmol, 2.44 eq) was dissolved in the solution, then 1,3-dicyclohexylcarbodiimide (25.9 g, 125.5 mmol, 2.78 eq) was cautiously added.
The mixture was allowed to stir at room temperature for 24 hours, after which time the solution was vacuum filtered and the residual solid discarded.
The solvent was removed from the filtrate under vacuum, and the oily residue was redissolved in dichloromethane (ca 200 mL).
The solution was reduced in volume (ca. 50 mL) and cooled, giving the product as a colourless, crystalline solid (8.90 g, 49percent yield).
1H-NMR (d6-DMSO): δ 2.80 (s, 8H), 3.05 (m, 8H).
13C-NMR (d6-DMSO): δ 25.8, 30.7, 32.3, 167.9, 170.4 ppm.
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 1, p. 96 - 100
[2] Organic and Biomolecular Chemistry, 2005, vol. 3, # 12, p. 2255 - 2261
[3] Patent: CN105315191, 2016, A, . Location in patent: Paragraph 0021; 0022; 0023
[4] Patent: US7074766, 2006, B1, . Location in patent: Page/Page column 44
[5] Angewandte Chemie - International Edition, 2010, vol. 49, # 26, p. 4405 - 4408
[6] Organic Letters, 2007, vol. 9, # 6, p. 1009 - 1012
[7] Rapid Communications in Mass Spectrometry, 2013, vol. 27, # 1, p. 238 - 248
[8] Patent: CN104667297, 2017, B, . Location in patent: Paragraph 0056-0058
[9] Nanomedicine: Nanotechnology, Biology, and Medicine, 2018, vol. 14, # 4, p. 1123 - 1136
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  • [ 74124-79-1 ]
  • [ 1119-62-6 ]
  • [ 57757-57-0 ]
Reference: [1] Journal of Mass Spectrometry, 2011, vol. 46, # 1, p. 1 - 11
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