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[ CAS No. 32854-09-4 ] {[proInfo.proName]}

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Chemical Structure| 32854-09-4
Chemical Structure| 32854-09-4
Structure of 32854-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32854-09-4 ]

CAS No. :32854-09-4 MDL No. :MFCD00012490
Formula : C8H18Cl2N2O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 341.28 Pubchem ID :-
Synonyms :
Dimethyl 3,3'-disulfanediyl(2R,2'R)-bis(2-aminopropanoate) dihydrochloride

Calculated chemistry of [ 32854-09-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.67
TPSA : 155.24 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 1.21 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (Ali) : -4.61
Solubility : 0.00845 mg/ml ; 0.0000247 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.45
Solubility : 122.0 mg/ml ; 0.359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.63

Safety of [ 32854-09-4 ]

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 [ 32854-09-4 ]

* 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 [ 32854-09-4 ]
  • Downstream synthetic route of [ 32854-09-4 ]

[ 32854-09-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 56-89-3 ]
  • [ 32854-09-4 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 6, p. 1132 - 1135
[2] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 7, p. 2373 - 2379
[3] Chemical Communications, 2015, vol. 51, # 39, p. 8245 - 8248
[4] Chemical Communications, 2013, vol. 49, # 48, p. 5507 - 5509
[5] RSC Advances, 2014, vol. 4, # 11, p. 5322 - 5328
[6] Tetrahedron, 2010, vol. 66, # 22, p. 3923 - 3929
[7] Patent: WO2011/62640, 2011, A1, . Location in patent: Page/Page column 37; 38
[8] New Journal of Chemistry, 2016, vol. 40, # 10, p. 8382 - 8389
[9] Patent: US2018/305307, 2018, A1, . Location in patent: Paragraph 0315
  • 2
  • [ 18598-63-5 ]
  • [ 220168-39-8 ]
  • [ 3532-25-0 ]
  • [ 32854-09-4 ]
  • [ 65-85-0 ]
Reference: [1] Australian Journal of Chemistry, 2011, vol. 64, # 4, p. 443 - 453
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