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[ CAS No. 694-54-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 694-54-2
Chemical Structure| 694-54-2
Structure of 694-54-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 694-54-2 ]

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Product Details of [ 694-54-2 ]

CAS No. :694-54-2 MDL No. :MFCD02683093
Formula : C5H10O2 Boiling Point : -
Linear Structure Formula :HO(C5H9O) InChI Key :CELWCAITJAEQNL-UHFFFAOYSA-N
M.W : 102.13 Pubchem ID :136505
Synonyms :

Calculated chemistry of [ 694-54-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.28
TPSA : 29.46 ?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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.73
Solubility : 19.2 mg/ml ; 0.188 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 26.6 mg/ml ; 0.26 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 76.2 mg/ml ; 0.746 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 694-54-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 694-54-2 ]

* 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 [ 694-54-2 ]

[ 694-54-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 694-54-2 ]
  • [ 75-31-0 ]
  • [ 40447-21-0 ]
  • 2
  • [ 694-54-2 ]
  • [ 2530-85-0 ]
  • C22H38O8Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; In methanol; at 30℃; under 50 Torr; for 2h; Experiment 1c. tetrahydropyran-2-ol (74 g, 0.72 mol) and 3-methacryloxypropyltrimethoxysilane (60 g, 0.24 mol) where reacted with stirring in the presence of a methanol solution of NaOMe (1 g, 0.5 M) for 2 h at 30 C. and reduced pressure (50 Torr).methanol formed in the reaction and from the NaOMe solution were distilled and the reaction product neutralized with HCl. The 3-methacryloxypropylsilane tri-acetal monomer was obtained as a colorless liquid in high purity by 1H-NMR, 13C-NMR, 29Si-NMR.
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