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[ CAS No. 2979-69-3 ] {[proInfo.proName]}

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Chemical Structure| 2979-69-3
Chemical Structure| 2979-69-3
Structure of 2979-69-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2979-69-3 ]

CAS No. :2979-69-3 MDL No. :MFCD00089606
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :NHDVZOXPHYFANX-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :236547
Synonyms :

Calculated chemistry of [ 2979-69-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.79
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.142 mg/ml ; 0.000815 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.21 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0122 mg/ml ; 0.0000701 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 2979-69-3 ]

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 [ 2979-69-3 ]

* 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.

  • Downstream synthetic route of [ 2979-69-3 ]

[ 2979-69-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3123-97-5 ]
  • [ 71-43-2 ]
  • [ 2979-69-3 ]
YieldReaction ConditionsOperation in experiment
75% With aluminum (III) chloride; for 3h;Heating / reflux; To a stirred solution of aluminum chloride (25.5 g, 191.7 mmol) in benzene (100 mL) at 0° C. was added a solution of above brown oil (7.3 g, 63.9 mmol) in 50 mL of benzene. The resulting solution was then heated to reflux 3 h. The solution was then cooled to rt, quenched slowly in 1N HCl and ice. The benzene layer was successively washed with dilute 1N HCl, water, sodium carbonate solution, dried over magnesium sulfate, and concentrated to give 4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one (8.4 g 75percent).
With aluminum (III) chloride; at 0 - 100℃; for 3h; AlCl3 (7 g, 52.5 mmol) was suspended into benzene (10 ml) and cooled to 0 °C. 5,5- Dimethyl-dihydro-furan-2-one (2 g, 17.5 mmol) in benzene (5 ml) was added dropwise.The ice t>ath was removed and the mixture was heated to 90-100 0C for 3 h. The reaction ( was cooled to RT and poured into a water/ice mixture. The organic layer was washed with IN HCl, H2O and sat. NaHCO3. The aqueous layers were extracted with EtOAc and the combined organic layers were dried (MgSO4), filtered and concentrated. Purified by column chromatography to give 4,4-Dimethyl-3,4-dihydro-2H-naphthalen-l-one.
  • 2
  • [ 3123-97-5 ]
  • [ 7446-70-0 ]
  • [ 71-43-2 ]
  • [ 2979-69-3 ]
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