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[ CAS No. 30364-60-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30364-60-4
Chemical Structure| 30364-60-4
Chemical Structure| 30364-60-4
Structure of 30364-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30364-60-4 ]

CAS No. :30364-60-4 MDL No. :MFCD00228233
Formula : C12H12N2O8 Boiling Point : -
Linear Structure Formula :- InChI Key :ZSNFGVQUPMRCIP-UHFFFAOYSA-N
M.W : 312.23 Pubchem ID :161662
Synonyms :

Calculated chemistry of [ 30364-60-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.56
TPSA : 127.36 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) : -9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : -1.9
Log Po/w (WLOGP) : -1.78
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : -0.55
Consensus Log Po/w : -0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.12
Solubility : 239.0 mg/ml ; 0.764 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 174.0 mg/ml ; 0.557 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.5
Solubility : 99.2 mg/ml ; 0.318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.81

Safety of [ 30364-60-4 ]

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 [ 30364-60-4 ]

* 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 [ 30364-60-4 ]
  • Downstream synthetic route of [ 30364-60-4 ]

[ 30364-60-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6066-82-6 ]
  • [ 110-15-6 ]
  • [ 30364-60-4 ]
YieldReaction ConditionsOperation in experiment
27% With dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 20℃; To succinic acid (3 0 g, 25 42 mmol, 1 OO equiv) m THF (50 mL) was added a solution of 1- hydroxypyrrohdine-2,5-dione (64 g, 55 65 mmol, 2 20 eqmv) This was followed by the addition of a solution of DCC (11 5 g, 55 83 mmol, 2 20 equiv) in THF (50 mL) dropwise with stirring at O0C The resulting solution was stirred overnight at room temperature The reaction progress was monitored by LCMS The solids were collected by filtration and the filtrate was concentrated to give the crude product The resulting solids were washed with THF and ethanol This resulted in 2 4 g (27percent) of bis(2,5- dioxopyrrohdin-1-yl) succinate as a white solid.
Reference: [1] Patent: WO2010/78449, 2010, A2, . Location in patent: Page/Page column 291
[2] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 785 - 789[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1078 - 1081
[4] Chemical Papers, 2016, vol. 70, # 4, p. 505 - 514
[5] Patent: WO2016/205488, 2016, A1, . Location in patent: Paragraph 0264
  • 2
  • [ 6066-82-6 ]
  • [ 543-20-4 ]
  • [ 30364-60-4 ]
Reference: [1] Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2011, vol. 69, # 1-2, p. 75 - 84
[2] Patent: WO2015/155231, 2015, A1, . Location in patent: Page/Page column 67; 68
  • 3
  • [ 5672-89-9 ]
  • [ 30364-60-4 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 785 - 789[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1078 - 1081
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 785 - 789[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1078 - 1081
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