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[ CAS No. 1123-86-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1123-86-0
Chemical Structure| 1123-86-0
Chemical Structure| 1123-86-0
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Product Details of [ 1123-86-0 ]

CAS No. :1123-86-0 MDL No. :MFCD00060814
Formula : C9H16O Boiling Point : -
Linear Structure Formula :- InChI Key :AMHOPTNGSNYSBL-UHFFFAOYSA-N
M.W : 140.22 Pubchem ID :70748
Synonyms :

Calculated chemistry of [ 1123-86-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.46
TPSA : 17.07 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.15
Solubility : 0.987 mg/ml ; 0.00704 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.439 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.31 mg/ml ; 0.00933 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1123-86-0 ]

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 [ 1123-86-0 ]

* 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 [ 1123-86-0 ]
  • Downstream synthetic route of [ 1123-86-0 ]

[ 1123-86-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 186581-53-3 ]
  • [ 2043-61-0 ]
  • [ 3483-39-4 ]
  • [ 103-78-6 ]
  • [ 1123-86-0 ]
  • [ 5664-21-1 ]
  • [ 823-76-7 ]
Reference: [1] Synthesis, 1994, # SPEC. ISS., p. 1283 - 1290
  • 2
  • [ 2043-61-0 ]
  • [ 18107-18-1 ]
  • [ 3483-39-4 ]
  • [ 103-78-6 ]
  • [ 1123-86-0 ]
  • [ 5664-21-1 ]
  • [ 823-76-7 ]
Reference: [1] Synthesis, 1994, # SPEC. ISS., p. 1283 - 1290
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