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[ CAS No. 4064-06-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4064-06-6
Chemical Structure| 4064-06-6
Structure of 4064-06-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4064-06-6 ]

CAS No. :4064-06-6 MDL No. :MFCD00063225
Formula : C12H20O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 260.28 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 4064-06-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 63.41
TPSA : 118.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.36
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : -0.74
Log Po/w (MLOGP) : -1.53
Log Po/w (SILICOS-IT) : 0.17
Consensus Log Po/w : -0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 16.1 mg/ml ; 0.0619 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 2.24 mg/ml ; 0.00861 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.51
Solubility : 842.0 mg/ml ; 3.24 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.18

Safety of [ 4064-06-6 ]

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 [ 4064-06-6 ]

* 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 [ 4064-06-6 ]
  • Downstream synthetic route of [ 4064-06-6 ]

[ 4064-06-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 350498-58-7 ]
  • [ 24463-15-8 ]
  • [ 4064-06-6 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 12, p. 1809 - 1812
[2] Organic Letters, 2001, vol. 3, # 12, p. 1809 - 1812
  • 2
  • [ 4064-06-6 ]
  • [ 500131-50-0 ]
  • [ 2021-97-8 ]
  • [ 134-62-3 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 6, p. 1287 - 1289
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