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[ CAS No. 3392-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3392-08-3
Chemical Structure| 3392-08-3
Structure of 3392-08-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3392-08-3 ]

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Alternatived Products of [ 3392-08-3 ]

Product Details of [ 3392-08-3 ]

CAS No. :3392-08-3 MDL No. :MFCD00022585
Formula : C15H24N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 328.36 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3392-08-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.11
TPSA : 102.01 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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 1.48 mg/ml ; 0.0045 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.117 mg/ml ; 0.000357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 3.32 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.21

Safety of [ 3392-08-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3392-08-3 ]

* 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 [ 3392-08-3 ]
  • Downstream synthetic route of [ 3392-08-3 ]

[ 3392-08-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6066-82-6 ]
  • [ 13139-16-7 ]
  • [ 3392-08-3 ]
Reference: [1] Archiv der Pharmazie, 2003, vol. 336, # 6-7, p. 300 - 309
[2] Tetrahedron, 1992, vol. 48, # 2, p. 307 - 318
[3] Journal of the American Chemical Society, 1992, vol. 114, # 17, p. 6653 - 6661
[4] Chinese Chemical Letters, 2016, vol. 27, # 3, p. 357 - 360
[5] Patent: WO2017/156074, 2017, A1, . Location in patent: Paragraph 00457
[6] Journal of Molecular Biology, 2018, vol. 430, # 6, p. 842 - 852
  • 2
  • [ 13139-16-7 ]
  • [ 96935-01-2 ]
  • [ 3392-08-3 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 14, p. 1721 - 1722
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