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[ CAS No. 1092693-73-6 ] {[proInfo.proName]}

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Chemical Structure| 1092693-73-6
Chemical Structure| 1092693-73-6
Structure of 1092693-73-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1092693-73-6 ]

CAS No. :1092693-73-6 MDL No. :MFCD26743594
Formula : C13H20F2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ADENAGIXOIHEFR-UHFFFAOYSA-N
M.W : 278.29 Pubchem ID :59863855
Synonyms :

Calculated chemistry of [ 1092693-73-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.88
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.14 mg/ml ; 0.000502 mol/l
Class : Soluble
Log S (Ali) : -4.38
Solubility : 0.0116 mg/ml ; 0.0000416 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.497 mg/ml ; 0.00179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.14

Safety of [ 1092693-73-6 ]

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 [ 1092693-73-6 ]

* 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 [ 1092693-73-6 ]

[ 1092693-73-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1092693-72-5 ]
  • [ 920-46-7 ]
  • [ 1092693-73-6 ]
YieldReaction ConditionsOperation in experiment
58% With triethylamine In chloroform; water EXAMPLE 6
Production of 1-(t-butoxycarbonyl)-1,1-difluoro-2-butyl methacrylate, methacrylate (2), Represented by the Following Formula
A 25 mL reactor was charged with 1.50 g (5.6 mmol) of t-butyl 2,2-difluoro-3-hydroxypentanoate and 15 mL of chloroform, 10 mg of NONFLEX MBP, 1.17 g (11.2 mmol, 2 eq) of methacrylic chloride, and 0.87 g (8.6 mmol, 1.5 eq) of triethylamine, followed by stirring at 55° C. for 24 hr.
Then, 15 mL of water was added, followed by extraction with chloroform one time.
The obtained organic layer was washed with saturated sodium hydrogencarbonate and water, followed by removal of water with magnesium sulfate.
After conducting filtration, chloroform was distilled off, thereby obtaining 1.57 g of the target 1-(t-butoxycarbonyl)-1,1-difluoro-2-butyl methacrylate.
Upon this, purity was 58percent, and yield was 58percent.
The property of 1-(t-butoxycarbonyl)-1,1-difluoro-2-butyl methacrylate was as follows.
1H NMR (CDCl3) δ 6.15 (s, 1H; methylene), 5.62 (m, 1H; methylene), 5.36 (m, 1H; CH-O), 1.93 (s, 3H; CH3), 1.78 (m, 2H; CH2), 1.46 (s, 3H; CH3), 0.95 (t, J=7.6 Hz, 3H; CH3)
19F NMR (CDCl3) d -113.15 (dd, J=7.3 Hz, 261 Hz, 1F), -120.17 (dd, J=14.6 Hz, 261 Hz, 1F)
Reference: [1] Patent: US2008/311507, 2008, A1,
[2] Patent: US2011/98500, 2011, A1, . Location in patent: Page/Page column 12
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