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[ CAS No. 616-25-1 ] {[proInfo.proName]}

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Chemical Structure| 616-25-1
Chemical Structure| 616-25-1
Structure of 616-25-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 616-25-1 ]

CAS No. :616-25-1 MDL No. :MFCD00004573
Formula : C5H10O Boiling Point : No data available
Linear Structure Formula :CH2CHCH(OH)CH2CH3 InChI Key :VHVMXWZXFBOANQ-UHFFFAOYSA-N
M.W : 86.13 Pubchem ID :12020
Synonyms :

Calculated chemistry of [ 616-25-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.84
TPSA : 20.23 ?2

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.94
Solubility : 9.86 mg/ml ; 0.114 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 6.42 mg/ml ; 0.0745 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.49
Solubility : 28.1 mg/ml ; 0.327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 616-25-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1987
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 616-25-1 ]

* 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 [ 616-25-1 ]

[ 616-25-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 616-25-1 ]
  • [ 6228-98-4 ]
  • [ 4313-03-5 ]
  • 2
  • [ 221044-05-9 ]
  • [ 616-25-1 ]
  • 1-[1-(pyrimidin-2-yl)-1H-indol-2-yl]pentan-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; In water; at 80℃; for 12h;Schlenk technique; Green chemistry; General procedure: Heterocycles 1 (0.2mmol, 1.0 equiv), allylic alcohols 2 (0.4 mmol, 2.0 equiv), [Cp*RhCl2]2 (2.5mol %), AgSbF6 (0.02mmol, 10mol %) and H2O (2mL) were charged into a Schlenk tube under air. The reaction mixture was stirred for 12hat 80C. After the reaction was complete, the mixture was extracted with CH2Cl2 three times. The combined organic layer was dried with anhydrous Na2SO4 and evaporated in vacuum. The crude product was purified by flash chromatography on silica gel using hexane/ethyl acetate as the eluent to give the pure product 3.
92% With silver hexafluoroantimonate; at 20℃; for 24h; To the polyethylene glycol-400 catalytic system obtained in Example 9 was added 1 mmol of N-pyrimidine indole and 2 mmol of 1-penten-3-ol,After stirring at room temperature for 24 hours, the progress of the reaction was monitored by TLC. After the reaction was completed, ether was added for extraction three times.The obtained polyethylene glycol-400 catalytic system was reused and put into the next experiment. The ether solution was combined and concentrated, and separated by column chromatography to obtain 258 mg of light yellow oily liquid with a yield of 92%.The structural formula of the obtained product is as follows. The obtained polyethylene glycol-400 catalytic system is reused and put into the next experiment:
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