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[ CAS No. 1080-32-6 ] {[proInfo.proName]}

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Chemical Structure| 1080-32-6
Chemical Structure| 1080-32-6
Structure of 1080-32-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1080-32-6 ]

Related Doc. of [ 1080-32-6 ]

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Product Citations

Product Details of [ 1080-32-6 ]

CAS No. :1080-32-6 MDL No. :MFCD00009078
Formula : C11H17O3P Boiling Point : No data available
Linear Structure Formula :C6H5CH2P(O)(OCH2CH3)2 InChI Key :AIPRAPZUGUTQKX-UHFFFAOYSA-N
M.W : 228.22 Pubchem ID :14122
Synonyms :

Calculated chemistry of [ 1080-32-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.47
TPSA : 45.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.36 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.23 mg/ml ; 0.0054 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0293 mg/ml ; 0.000128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.38

Safety of [ 1080-32-6 ]

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

Application In Synthesis of [ 1080-32-6 ]

* 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 [ 1080-32-6 ]

[ 1080-32-6 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 108-86-1 ]
  • [ 3167-63-3 ]
  • [ 1080-32-6 ]
  • 2
  • [ 14615-72-6 ]
  • [ 1080-32-6 ]
  • [ 133156-35-1 ]
  • (Z)-1-<3,5-bis(benzyloxy)phenyl>-2-phenylethene [ No CAS ]
  • 3
  • [ 1080-32-6 ]
  • [ 7310-97-6 ]
  • [ 81795-78-0 ]
  • 4
  • [ 1080-32-6 ]
  • [ 63874-95-3 ]
  • (E)-1-benzyl-4-(2-phenylethenyl)pyrazole [ No CAS ]
  • 5
  • [ 1080-32-6 ]
  • [ 118289-17-1 ]
  • [ 1256724-95-4 ]
YieldReaction ConditionsOperation in experiment
37% Intermediate 17(E)-2-Bromo-4-styrylpyridine. To a solution of diethyl benzylphosphonate (4.57 mL, 21.91 mmol) in dimethylformamide (50 mL) at room temperature was added sodium methoxide (2.367 g, 43.8 mmol) and 18-Crown-6 (2.316 g, 8.76 mmol). After stirring at room temperature for 5 min, the reaction was cooled to 0°C and treated with 2-bromoisonicotinaldehyde (4.89 g, 26.3 mmol) as a solid in one portion. The ice bath was removed and the reaction stirred at room temperature for 1 h. The reaction was gradually warmed to 120°C and held there for 2 h. The reaction was cooled to room temperature and poured into water (500 mL) with vigorous stirring. The resulting suspension was extracted with diethyl ether (3X), washed with water, then brine, dried over magnesium sulfate, and concentrated to an oil. The resulting residue was purified by column chromatography (6percent EtOAc/Hex- > 12percent EtO Ac/Hex) to give 2.12 g (37percent) as an oil. 3/4-NMR (CDCI3, 500 MHz) delta 8.35 (d, J=5.2, IH), 7.52-7.62 (m, 3H), 7.43 (m, 2H), 7.30-7.40 (m, 3H), 6.98 (d, J=16.2, IH) 13C-NMR (CDCI3, 126 MHz) delta 150.4, 147.7, 143.1, 135.8, 134.8, 129.3, 129.0, 127.3, 125.0, 124.6, 120.1.
  • 6
  • [ 1080-32-6 ]
  • [ 118289-17-1 ]
  • tert-butyl (1R,2R)-1-(2-bromopyridin-4-yl)-2-hydroxy-2-phenylethylcarbamate [ No CAS ]
  • C18H21BrN2O3 [ No CAS ]
  • 7
  • [ 51738-07-9 ]
  • [ 1080-32-6 ]
  • (E)-1-chloro-3-iodo-2-(β-styryl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% General procedure: To a flame-dried 100 mL round-bottom flask NaHMDS (2 mmol, 1 eq) in THF (5 mL) were addedand the solution was cooled down to 0 C. A solution of the corresponding benzyl phosphonate(II) (2 mmol, 1 eq) in THF (12 mL) was added dropwise under stirring. The reaction was stirred fora further 10 min at 0 C, then a solution of the haloaldehyde (I) (2 mmol, 1 eq) in THF (4 mL) wasadded dropwise. The mixture was allowed to warm from 0 C to room temperature 12-14 h understirring. The reaction mixture was quenched with water (10 mL). The aq layer was extracted withEt2O (3 x 10 mL). The combined organic layers were washed with 10% aq NaHSO3 (2 x 5 mL)and then with brine (10 mL). The combined organic layers were dried over Na2SO4 andconcentrated by evaporation in vacuo to give 10a-c. (10a: E/Z: 10:1, 10b: E, 10c: E/Z: 20:1). TheE-isomers of compounds 10a?-c? was obtained using column chromatography (2.0% EtOAc inpetroleum ether) from mixtures of 10a-c. The E/Z ratio was determined by 1H NMR.
  • 8
  • [ 1080-32-6 ]
  • [ 89891-69-0 ]
  • 3-bromo-4-styrylbenzonitrile [ No CAS ]
  • 3-bromo-4-styrylbenzonitrile [ No CAS ]
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[ 1080-32-6 ]

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Chemical Structure| 99-10-5

[ 99-10-5 ]

3,5-Dihydroxybenzoic acid

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