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[ CAS No. 174350-08-4 ] {[proInfo.proName]}

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Chemical Structure| 174350-08-4
Chemical Structure| 174350-08-4
Structure of 174350-08-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174350-08-4 ]

CAS No. :174350-08-4 MDL No. :MFCD26143186
Formula : C21H30F2 Boiling Point : -
Linear Structure Formula :- InChI Key :GDXLAJNVPUQWRF-UHFFFAOYSA-N
M.W : 320.46 Pubchem ID :22184030
Synonyms :

Calculated chemistry of [ 174350-08-4 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.71
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.55
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.42
Log Po/w (XLOGP3) : 8.27
Log Po/w (WLOGP) : 7.6
Log Po/w (MLOGP) : 6.7
Log Po/w (SILICOS-IT) : 6.68
Consensus Log Po/w : 6.74

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.03
Solubility : 0.0000298 mg/ml ; 0.0000000929 mol/l
Class : Poorly soluble
Log S (Ali) : -8.13
Solubility : 0.00000236 mg/ml ; 0.0000000074 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.53
Solubility : 0.0000957 mg/ml ; 0.000000299 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.91

Safety of [ 174350-08-4 ]

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 [ 174350-08-4 ]

* 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 [ 174350-08-4 ]

[ 174350-08-4 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
The following compounds are prepared analogously: ... trans-1-(4-pentyl-2,3-difluorophenyl)-4-hexylcyclohexane trans-1-(4-pentyl-2,3-difluorophenyl)-4-heptylcyclohexane trans-1-(4-pentyl-2,3-difluorophenyl)-4-octylcyclohexane trans-1-(4-ethoxy-2,3-difluorophenyl)-4-ethylcyclohexane trans-1-(4-ethoxy-2,3-difluorophenyl)-4-propylcyclohexane trans-1-(4-ethoxy-2,5-difluorophenyl)-4-butylcyclohexane trans-1-(4-ethoxy-2,3-difluorophenyl)-4-pentylcyclohexane trans-1-(4-ethoxy-2,3-difluorophenyl)-4-hexylcyclohexane ...
  • 2
  • 1-ethoxy-2,3-difluorobenzene [ No CAS ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: n-butyllithium / ethanol / 1 h / -78 - -70 °C 1.2: 1 h / -60 °C 2.1: toluene-4-sulfonic acid / ethylene glycol / 5 h / Reflux 3.1: 5%-palladium/activated carbon; hydrogen / ethanol / 40 °C / 2250.23 - 3750.38 Torr 3.2: 4 h / Reflux 4.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / -10 - 0 °C 4.2: 2 h / -5 °C 5.1: 5%-palladium/activated carbon; hydrogen / ethanol / 50 °C / 2250.23 - 3750.38 Torr
  • 3
  • [ 220436-96-4 ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: toluene-4-sulfonic acid / ethylene glycol / 5 h / Reflux 2.1: 5%-palladium/activated carbon; hydrogen / ethanol / 40 °C / 2250.23 - 3750.38 Torr 2.2: 4 h / Reflux 3.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / -10 - 0 °C 3.2: 2 h / -5 °C 4.1: 5%-palladium/activated carbon; hydrogen / ethanol / 50 °C / 2250.23 - 3750.38 Torr
  • 4
  • [ 220436-98-6 ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 5%-palladium/activated carbon; hydrogen / ethanol / 40 °C / 2250.23 - 3750.38 Torr 1.2: 4 h / Reflux 2.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / -10 - 0 °C 2.2: 2 h / -5 °C 3.1: 5%-palladium/activated carbon; hydrogen / ethanol / 50 °C / 2250.23 - 3750.38 Torr
  • 5
  • [ 220437-02-5 ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / -10 - 0 °C 1.2: 2 h / -5 °C 2.1: 5%-palladium/activated carbon; hydrogen / ethanol / 50 °C / 2250.23 - 3750.38 Torr
  • 6
  • 1-ethoxy-2,3-difluoro-4-(4-propylenecyclohexyl)benzene [ No CAS ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
92% With 5%-palladium/activated carbon; hydrogen In ethanol at 50℃; 3 A 1 L hydrogenation reactor was charged with 45.7 g (0.163 mol) of 1-ethoxy-2,3-difluoro-4- (4-propylenecyclohexyl) benzene, 300 ml of ethanol and 3 g of 5% palladium carbon. At hydrogen pressure of 0.3 ~ 0.5MPa, Hydrogenation at a temperature of 50 ° C until hydrogen uptake ends, GC detection of the product was inverse ratio of 3:97. The reaction solution was filtered to remove the catalyst, Concentrate the ethanol and recrystallize, and then vacuum distillation to give 1-ethoxy-2,3-difluoro-4- (Trans-4-propylcyclohexyl) benzene 42.3 g (0.15 mol), The yield of this step was 92%, the GC detection purity was 99.9%, and the cis-inverse ratio was 0.2: 99.8. Total yield was 75% with 1,4-cyclohexanedione monoethylene ketal.
  • 7
  • [ 4746-97-8 ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: n-butyllithium / ethanol / 1 h / -78 - -70 °C 1.2: 1 h / -60 °C 2.1: toluene-4-sulfonic acid / ethylene glycol / 5 h / Reflux 3.1: 5%-palladium/activated carbon; hydrogen / ethanol / 40 °C / 2250.23 - 3750.38 Torr 3.2: 4 h / Reflux 4.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / -10 - 0 °C 4.2: 2 h / -5 °C 5.1: 5%-palladium/activated carbon; hydrogen / ethanol / 50 °C / 2250.23 - 3750.38 Torr
  • 8
  • cis-1-(4-propyl)cyclohexyl-2,3-difluoro-4-ethoxybenzene [ No CAS ]
  • [ 174350-08-4 ]
YieldReaction ConditionsOperation in experiment
88% In diethyl ether at 25℃; for 3h; UV-irradiation; 1 Example 1 1-(4-propyl)cyclohexyl-2,3-difluoro-4-ethoxybenzene The transposition method of the cis isomer is as follows: Add 400ml of petroleum ether and 100g of cis-isomer into a 1000ml three-necked bottle, stir to dissolve, control the temperature to about 25°C and use a low pressure mercury lamp (254nm) to irradiate the reaction for 3 hours, After the completion of the reaction, the reaction solution was sampled and analyzed, and 97 mol% of trans isomer (GC retention time 11.1 min) and cis isomer 0.6 mol% (GC retention time 10.3 min) were obtained. Add 50ml of water to the above-mentioned reaction solution, layer by layer, when the organic layer is concentrated to almost no solvent, then crystallize three times with 200ml of ethanol; crystallize once with 100ml of ethanol and 10ml of petroleum ether, 99.9 mol% of the trans isomer was obtained, and the yield was 88%. After the mother liquor was collected, the trans isomer could be obtained by transposition again.
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