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[ CAS No. 7686-78-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7686-78-4
Chemical Structure| 7686-78-4
Chemical Structure| 7686-78-4
Structure of 7686-78-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7686-78-4 ]

CAS No. :7686-78-4 MDL No. :MFCD00196937
Formula : C11H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UOQTXZICFVMERR-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :111025
Synonyms :

Calculated chemistry of [ 7686-78-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.64
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.71
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.91
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.34 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -2.48
Solubility : 0.699 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.77 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 7686-78-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7686-78-4 ]

* 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 [ 7686-78-4 ]
  • Downstream synthetic route of [ 7686-78-4 ]

[ 7686-78-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7686-78-4 ]
  • [ 7686-77-3 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 3, p. 907 - 909
[2] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 9, p. 2784 - 2794
  • 2
  • [ 7686-78-4 ]
  • [ 25125-21-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 9, p. 2784 - 2794
[2] Journal of the American Chemical Society, 1982, vol. 104, # 3, p. 907 - 909
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