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[ CAS No. 335599-07-0 ] {[proInfo.proName]}

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Chemical Structure| 335599-07-0
Chemical Structure| 335599-07-0
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Product Details of [ 335599-07-0 ]

CAS No. :335599-07-0 MDL No. :MFCD01606212
Formula : C8H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XAESUVRCRNJFDR-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :12872348
Synonyms :

Calculated chemistry of [ 335599-07-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.71
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 22.4 mg/ml ; 0.143 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 32.5 mg/ml ; 0.208 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 26.1 mg/ml ; 0.167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 335599-07-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 335599-07-0 ]

* 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 [ 335599-07-0 ]
  • Downstream synthetic route of [ 335599-07-0 ]

[ 335599-07-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1708-29-8 ]
  • [ 623-73-4 ]
  • [ 335599-07-0 ]
YieldReaction ConditionsOperation in experiment
45.8% at 90 - 100℃; for 3 h; A stirred suspension of 2,5-dihydrofuran (14 g, 200 mmol) and Cu(II)(acac) (1.05 g, 4 mmol) was heated at 90-100° C. and a solution of ethyl diazoacetate (27.3 g, 240 mmol) in PhH (240 mL) was added slowly over 3 h. After the addition was complete, it was cooled to RT and solvents evaporated. The residue was dissolved in petroleum ether and adsorbed on a column of neutral alumina (240 g of alumina per 10 mmol of diazoester) and eluted with 500 mL of petroleum ether and 500 mL of Et2O. The solvent was removed and affording impure ester which was distilled at approximately 105° C. (18-19 mm Hg). The distillate was further purified by SiO2 chromatography eluting with an EtOAc/hexane gradient (0 to 30percent EtOAc) to afford 15.39 g (45.8percent) of 54 (I. Reichelt and H. J. Reissig, Chem. Ber. 1983 116:3895).
Reference: [1] Patent: US2008/249087, 2008, A1, . Location in patent: Page/Page column 26-27
  • 2
  • [ 5417-32-3 ]
  • [ 623-73-4 ]
  • [ 335599-07-0 ]
Reference: [1] Chemische Berichte, 1982, vol. 115, # 1, p. 201 - 209
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