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[ CAS No. 765-04-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 765-04-8
Chemical Structure| 765-04-8
Chemical Structure| 765-04-8
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Product Details of [ 765-04-8 ]

CAS No. :765-04-8 MDL No. :MFCD00041568
Formula : C11H24O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XSMIOONHPKRREI-UHFFFAOYSA-N
M.W : 188.31 Pubchem ID :69822
Synonyms :

Calculated chemistry of [ 765-04-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.31
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.747 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.031 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.123 mg/ml ; 0.000655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.78

Safety of [ 765-04-8 ]

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 [ 765-04-8 ]

* 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 [ 765-04-8 ]
  • Downstream synthetic route of [ 765-04-8 ]

[ 765-04-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 765-04-8 ]
  • [ 1611-56-9 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, p. 4976
[2] Journal of the American Chemical Society, 1988, vol. 110, p. 8117
[3] Helvetica Chimica Acta, 1987, vol. 70, p. 822 - 861
[4] Chemistry Letters, 1994, # 10, p. 1789 - 1792
[5] Journal of Physical Chemistry, 1996, vol. 100, # 28, p. 18852 - 18858
[6] Journal of Chemical Ecology, 1994, vol. 20, # 12, p. 3029 - 3037
[7] Molecules, 2012, vol. 17, # 7, p. 8217 - 8240
  • 2
  • [ 765-04-8 ]
  • [ 2834-05-1 ]
Reference: [1] Journal of Physical Chemistry, 1996, vol. 100, # 28, p. 18852 - 18858
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