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[ CAS No. 818-61-1 ] {[proInfo.proName]}

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Chemical Structure| 818-61-1
Chemical Structure| 818-61-1
Structure of 818-61-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 818-61-1 ]

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Product Details of [ 818-61-1 ]

CAS No. :818-61-1 MDL No. :MFCD00002865
Formula : C5H8O3 Boiling Point : -
Linear Structure Formula :CH2CHC(O)O(CH2)2OH InChI Key :OMIGHNLMNHATMP-UHFFFAOYSA-N
M.W : 116.12 Pubchem ID :13165
Synonyms :

Calculated chemistry of [ 818-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.12
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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.16
Solubility : 79.7 mg/ml ; 0.686 mol/l
Class : Very soluble
Log S (Ali) : -0.31
Solubility : 56.8 mg/ml ; 0.489 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.2
Solubility : 73.9 mg/ml ; 0.637 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 818-61-1 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P280-P301+P312+P330-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:2922
Hazard Statements:H302-H311-H314-H317-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 818-61-1 ]

* 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 [ 818-61-1 ]

[ 818-61-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14814-17-6 ]
  • [ 584-84-9 ]
  • [ 818-61-1 ]
  • C29H28N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
I b) Copolymerizable Photoinitiators, General Production Instructions; 1 mol of isocyanate as given in Table 1 was dissolved in anhydrous tetrahydrofuran (THF) at from 20 to 25 C. (ambient temperature) such that the urethane adduct produced in the first reaction step subsequently existed as a 35 wt % strength solution. After covering with dry nitrogen, 1 mol of hydroxyethyl acrylate, previously stabilized with 100 ppm of Tempol, was then added within a period of 5 minutes at room temperature. 500 ppm by weight (based on isocyanate used) of dibutyltin dilaurate were then added, and the mixture was stirred for approximately 5 hours at 50 C. while the fall in isocyanate content was monitored titrimetrically. Once the theoretical isocyanate content of the monourethane had been achieved, the molar amount of ethylene glycol p-benzophenone ether groups corresponding to the isocyanate still free is added as a 35 wt % strength solution from stage Ia) in THF having a temperature of 50 C. The reaction mixture was then further stirred at 50 C. until no more isocyanate groups could be detected titrimetrically. The resulting reaction mixtures were used directly in the following polymerization reaction.
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