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[ CAS No. 1099-45-2 ] {[proInfo.proName]}

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Chemical Structure| 1099-45-2
Chemical Structure| 1099-45-2
Structure of 1099-45-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1099-45-2 ]

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Product Details of [ 1099-45-2 ]

CAS No. :1099-45-2 MDL No. :MFCD00009183
Formula : C22H21O2P Boiling Point : No data available
Linear Structure Formula :C2H5O2CCHP(C6H5)3 InChI Key :IIHPVYJPDKJYOU-UHFFFAOYSA-N
M.W : 348.37 Pubchem ID :70670
Synonyms :
Chemical Name :Ethyl 2-(triphenylphosphoranylidene)acetate

Calculated chemistry of [ 1099-45-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.09
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.98
TPSA : 36.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 4.73
Log Po/w (SILICOS-IT) : 5.58
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.87
Solubility : 0.00469 mg/ml ; 0.0000135 mol/l
Class : Moderately soluble
Log S (Ali) : -4.81
Solubility : 0.00536 mg/ml ; 0.0000154 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.03
Solubility : 0.00000324 mg/ml ; 0.0000000093 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.22

Safety of [ 1099-45-2 ]

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

Application In Synthesis of [ 1099-45-2 ]

* 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.

  • Upstream synthesis route of [ 1099-45-2 ]
  • Downstream synthetic route of [ 1099-45-2 ]

[ 1099-45-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1191-95-3 ]
  • [ 1099-45-2 ]
  • [ 27741-65-7 ]
YieldReaction ConditionsOperation in experiment
70% at 125 - 140℃; for 24 h; Cyclobutanone (0.5 g, 7.14 mmol) and (ethoxycarbonylmethylen)-triphenylphosphorane (2.7 g, 7.75 mmol) were heated to 125 to 140° C. in seal tube for 24 h. Reaction mixture was cooled to room temperature; 50 mL of pentane was added and stirred for 20 min. Then reaction mixture was filtered. Pentane layer was evaporated without applying pressure. Crude product was purified by column chromatography (silica gel 60-120 mesh, diethyl ether and n-pentane was used as eluent) afforded colorless oil. Yield: 0.7 g, 70percent.1H NMR (400 MHz, CDCl3): δ 1.27 (t, J=7.0 Hz, 3H), 2.04-2.13 (m, 2H), 2.83 (t, J=8.0 Hz, 2H), 3.13 (t, J=8.0 Hz, 2H), 4.10-4.17 (m, 2H), 5.58 (t, J=2.2 Hz, 1H)
Reference： [1] Patent: US2012/295874, 2012, A1, . Location in patent: Page/Page column 245
[2] Journal of the American Chemical Society, 1973, vol. 95, # 6, p. 1849 - 1859
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