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[ CAS No. 63485-50-7 ] {[proInfo.proName]}

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Chemical Structure| 63485-50-7
Chemical Structure| 63485-50-7
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Quality Control of [ 63485-50-7 ]

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Product Details of [ 63485-50-7 ]

CAS No. :63485-50-7 MDL No. :MFCD18483124
Formula : C6H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BYKHAEUVLSBWSU-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :12815112
Synonyms :

Calculated chemistry of [ 63485-50-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.29
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.33
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.48
Solubility : 42.8 mg/ml ; 0.329 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 43.4 mg/ml ; 0.334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.01
Solubility : 133.0 mg/ml ; 1.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 63485-50-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 63485-50-7 ]

* 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 [ 63485-50-7 ]

[ 63485-50-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 63485-50-7 ]
  • [ 72955-97-6 ]
  • (trans)-methyl 3-(5-fluoro-2-methoxyphenoxy)cyclobutanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 72h; Triphenylphosphine (6.14 g, 23.4 mmol) was added to a solution of 2-methoxy-5- fluorophenol (2.25 g, 15.6 mmol) in tetrahydrofuran (40 mL). The reaction mixture was cooled to 0 C, and (c/s)-methyl 3-hydroxycyclobutanecarboxylate (2.44 g, 18.7 mmol) was added, followed by DIAD (4.6 mL, 23 mmol). The reaction mixture was then warmed to room temperature, stirred for 3 days, and diluted with water and EtOAc. The mixture was partitioned, and the aqueous layer was extracted with EtOAc. The organics were washed with water, dried over sodium sulfate, filtered, and concentrated. The residue was purified on silica gel eluting with a 30%-70% EtOAc-hexanes gradient to give the title compound as a colorless, thick oil (3.6 g, 91 %). 1H NMR (400 MHz, CD3SOCD3) delta 2.52-2.64 (m, 2 H), 2.74-2.83 (m, 2 H), 3.15- 3.27 (m, 1 H), 3.76 (s, 3 H), 3.86 (s, 3 H), 4.90 (t, J = 7 Hz, 1 H), 6.48 (dd, J = 10, 3 Hz, 1 H), 6.62 (td, J = 8, 3 Hz, 1 H), 6.81 (dd, J = 9, 5 Hz, 1 H); LC-MS (LC-ES) peak at T = 0.78 min.
  • 2
  • [ 387-97-3 ]
  • [ 63485-50-7 ]
  • (trans)-methyl 3-((5-fluoroquinolin-8-yl)oxy)cyclobutanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 72h; Triphenylphosphine (1 .21 g, 4.60 mmol) was added to a solution of 5-fluoroquinolin-8- ol (500 mg, 3.06 mmol) in tetrahydrofuran (10 mL). The reaction mixture was cooled to 0 C, and methyl 3-hydroxycyclobutanecarboxylate (0.49 mL, 4.6 mmol) was added, followed by DIAD (0.89 mL, 4.6 mmol). After 10 min, the reaction mixture was warmed to room temperature, stirred for 3 days and diluted with water and EtOAc. The mixture was partitioned, and the aqueous layer was extracted with EtOAc (2X). The organic layer was washed with water, dried over sodium sulfate, filtered, and concentrated. The residue was purified on silica gel eluting with a 0%-100% EtOAc-hexanes gradient to give a mixture of cis and trans isomers which were separated on a Whelk O RR 20 X 250 mm column eluting with 40% EtOH in hexanes to give the title compound (415 mg, 49%). 1H NMR (400 MHz, CD3SOCD3) delta 2.48-2.55 (m, 2 H), 2.77 (ddd, J = 13, 7, 4 Hz, 2 H), 3.21 -3.29 (m, 1 H), 3.66 (s, 3 H), 5.04 (t, J = 7 Hz, 1 H), 6.96 (dd, J = 9, 5 Hz, 1 H), 7.32 (dd, J = 10, 9 Hz, 1 H), 7.68 (dd, J = 8, 4 Hz, 1 H), 8.44 (dd, J = 8, 2 Hz, 1 H), 8.97 (dd, J = 4, 2 Hz, 1 H); LC-MS (LC-ES) M+H = 276.
  • 3
  • [ 63485-50-7 ]
  • [ 135838-04-9 ]
  • (trans)-methyl 3-((6-fluoroquinolin-8-yl)oxy)cyclobutanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 72.0h; 8-0I (Intermediate 126A) (380 mg, 2.23 mmol) in tetrahydrofuran (10 mL). The reaction mixture was cooled to 0 C, and methyl 3-hydroxycyclobutanecarboxylate (0.37 mL, 3.5 mmol) was added, followed by DIAD (0.68 mL, 3.5 mmol). After 10 min, the reaction mixture was warmed to room temperature, stirred for 3 days and diluted with water and EtOAc. The mixture was partitioned, and the aqueous layer was extracted with EtOAc (2X). The organic layer was washed with water, dried over sodium sulfate, filtered, and concentrated. The residue was purified on silica gel eluting with a 0%-1 00% EtOAc-hexanes gradient to give a mixture of cis and trans isomers which were separated on an IC 30 X 250 mm column eluting with 50% EtOH in hexanes to give the title compound (137 mg, 21 %). 1H NMR (400 MHz, CD3SOCD3) delta 2.48- 2.59 (m, 2 H), 2.82 (ddd, J = 14, 7, 5 Hz, 2 H), 3.22-3.32 (m, 1 H), 3.31 (s, 3 H), 5.07 (t, J = 7 Hz, 1 H), 6.91 (dd, J = 1 1 , 3 Hz, 1 H), 7.31 (dd, J = 9, 3 Hz, 1 H), 7.59 (dd, J = 8, 4 Hz, 1 H), 8.30 (dd, J = 8, 2 Hz, 1 H), 8.83 (dd, J = 4, 2 Hz, 1 H); LC-MS (LC-ES) M+H = 276.
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