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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
Structure of 63485-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63485-50-7 ]

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

Calculated chemistry of [ 63485-50-7 ]

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 Ų

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:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
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.

  • Upstream synthesis route of [ 63485-50-7 ]
  • Downstream synthetic route of [ 63485-50-7 ]

[ 63485-50-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 695-95-4 ]
  • [ 63485-50-7 ]
YieldReaction ConditionsOperation in experiment
88% With lithium tri-t-butoxyaluminum hydride In tetrahydrofuran at -78 - -60℃; for 4 h; Large scale 3-oxocyclobutanecarboxylic acid methyl ester (3075 g, 24.0 mol, 1.0 eq.) was dissolved in 30 L of tetrahydrofuran and cooled to -78 to -60 ° C.20 L of a solution of lithium tri-tert-butoxyaluminum hydride (9154 g, 36.0 mol, 1.5 eq.) in tetrahydrofuran was added dropwise, and the reaction was kept for 4 h.After completion of the TLC test, the reaction was quenched by dropwise addition of 6 mol L-1 hydrochloric acid, the pH of the reaction solution was adjusted to be between 5 and 6, and the temperature was controlled at about 0 ° C, diluted with 20 L of ethyl acetate and stirred for 30 min.The pad was filtered through celite, and the filter cake was washed three times with ethyl acetate, and the filtrate was separated.The aqueous phase was extracted with ethyl acetate and washed All organics were combined, dried and concentrated to give a pale yellow liquid of cis-3-hydroxycyclobutylcarboxylic acid methyl ester (2733g, 21.0mol), yield 88percent, purity 95percent.
4.3 g With sodium tetrahydroborate In methanol at 0 - 25℃; for 0.5 h; To a solution of methyl 3-oxocyclobutanecarboxylate (5.0 g) in methanol (30 mL) was added NaBH4 (1.5 g) at 0°C. The reaction mixture was stirred at 25°C for 30 mins, and then quenched with NH4CI solution (50 mL). The mixture was extracted with EA (3x150 mL). Thecombined organic phases were dried, filtered and concentrated to give cis-methyl 3- hydroxycyclobutanecarboxylate (4.3 g).
Reference: [1] Patent: CN108129288, 2018, A, . Location in patent: Paragraph 0047; 0048; 0052
[2] Patent: WO2015/181186, 2015, A1, . Location in patent: Page/Page column 149
  • 2
  • [ 23761-23-1 ]
  • [ 63485-50-7 ]
Reference: [1] Patent: WO2015/181186, 2015, A1,
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