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[ CAS No. 2777-65-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2777-65-3
Chemical Structure| 2777-65-3
Chemical Structure| 2777-65-3
Structure of 2777-65-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2777-65-3 ]

CAS No. :2777-65-3 MDL No. :MFCD00014389
Formula : C11H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OAOUTNMJEFWJPO-UHFFFAOYSA-N
M.W : 182.26 Pubchem ID :31039
Synonyms :

Calculated chemistry of [ 2777-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.92
TPSA : 37.3 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) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.526 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.0296 mg/ml ; 0.000162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.486 mg/ml ; 0.00267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.59

Safety of [ 2777-65-3 ]

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 [ 2777-65-3 ]

* 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 [ 2777-65-3 ]
  • Downstream synthetic route of [ 2777-65-3 ]

[ 2777-65-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2777-65-3 ]
  • [ 17278-74-9 ]
Reference: [1] Synthesis, 1984, # 3, p. 230 - 231
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