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[ CAS No. 68528-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68528-80-3
Chemical Structure| 68528-80-3
Structure of 68528-80-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68528-80-3 ]

CAS No. :68528-80-3 MDL No. :MFCD00049059
Formula : C16H20N2O8 Boiling Point : -
Linear Structure Formula :- InChI Key :ZWIBGKZDAWNIFC-UHFFFAOYSA-N
M.W : 368.34 Pubchem ID :100658
Synonyms :
DSS Crosslinker;Disuccinimidyl Suberate;NSC 340008;DSS

Calculated chemistry of [ 68528-80-3 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 11
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.79
TPSA : 127.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 17.0 mg/ml ; 0.0463 mol/l
Class : Very soluble
Log S (Ali) : -2.12
Solubility : 2.78 mg/ml ; 0.00755 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 3.06 mg/ml ; 0.0083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.05

Safety of [ 68528-80-3 ]

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 [ 68528-80-3 ]

* 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 [ 68528-80-3 ]
  • Downstream synthetic route of [ 68528-80-3 ]

[ 68528-80-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6066-82-6 ]
  • [ 505-48-6 ]
  • [ 68528-80-3 ]
Reference: [1] Chemical Communications, 2007, # 2, p. 180 - 182
[2] Synlett, 2013, vol. 24, # 6, p. 765 - 769
[3] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 2, p. 464 - 466
[4] Patent: WO2016/5474, 2016, A1, . Location in patent: Page/Page column 42
[5] Chemical Papers, 2016, vol. 70, # 4, p. 505 - 514
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