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[ CAS No. 118184-68-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118184-68-2
Chemical Structure| 118184-68-2
Chemical Structure| 118184-68-2
Structure of 118184-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118184-68-2 ]

CAS No. :118184-68-2 MDL No. :MFCD20921818
Formula : C10H12O Boiling Point : -
Linear Structure Formula :- InChI Key :CWSNJUBFYCZZRO-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :13953869
Synonyms :

Calculated chemistry of [ 118184-68-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.04
TPSA : 20.23 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.816 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.48 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.232 mg/ml ; 0.00156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 118184-68-2 ]

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 [ 118184-68-2 ]

* 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.

  • Downstream synthetic route of [ 118184-68-2 ]

[ 118184-68-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2363079-81-4 ]
  • [ 118184-68-2 ]
  • [ 2363084-24-4 ]
YieldReaction ConditionsOperation in experiment
With cyanomethylenetributyl-phosphorane In toluene at 110℃; for 1.5h; Inert atmosphere; Method B ( Mitsunobu ) General procedure: To a soln. or suspension of intermediate C-2 (1 eq) and alcohol BB-9 (1.1 to 1.3 eq) in toluene (7 mL/mmol) was added a 1 M soln. of (tributylphosphoranylidene)acetonitrile in toluene (2 eq) under argon. The rxn mixture was heated to a given temperature and stirred for a given time (see Table ). When necessary to reach completion of the rxn, extra amounts of a 1M soln. of (tributylphosphoranylidene)acetonitrile in toluene (0.2 eq) were sequentially added under argon. It was quenched with water or a sat. aq. soln. of NaHC03 and extracted with EtOAc or DCM. The combined org. phases were washed with brine, dried over MgS04 and concentrated in vacuo. The crude was purified by CC using Hept/EtOAc or DCM/MeOH. When necessary, an additional purification by prep. LC-MS using methods 2, 3, 4 or 5 was performed.
  • 2
  • [ 2363080-06-0 ]
  • [ 118184-68-2 ]
  • [ 2363081-49-4 ]
YieldReaction ConditionsOperation in experiment
With cyanomethylenetributyl-phosphorane In toluene at 110℃; for 3.5h; Inert atmosphere; 268 Method B (Mitsunobu with A-3 or E-3 ) General procedure: To a soln. or suspension of intermediate A-3 or E-3 (1 eq) and alcohol BB-9 (1.1 to 6 eq) in toluene (3.4 to 24 mL/mmol) was added a 1 M soln. of (tributylphosphoranylidene)acetonitrile in toluene (1.1 to 2 eq) under argon. The rxn mixture was heated to a given temperature and stirred for a given time (see (1477) Table ). When necessary to reach completion of the rxn, extra amounts of a 1M soln. of (tributylphosphoranylidene)acetonitrile in toluene (0.2 eq) were sequentially added under argon. It was quenched with water or a sat. aq. soln. of NaHC( and extracted with EtOAc or DCM. The combined org. phases were washed with brine, dried over MgS04 and concentrated in vacuo. The crude was purified by CC using Hept/EtOAc or DCM/MeOH. When necessary, an additional purification by prep. LC-MS using methods 2, 3, 4 or 5 was performed.
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