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[ CAS No. 88-12-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 88-12-0
Chemical Structure| 88-12-0
Structure of 88-12-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88-12-0 ]

Related Doc. of [ 88-12-0 ]

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Product Details of [ 88-12-0 ]

CAS No. :88-12-0 MDL No. :MFCD00003197
Formula : C6H9NO Boiling Point : No data available
Linear Structure Formula :CH2CH(NC3H6CO) InChI Key :WHNWPMSKXPGLAX-UHFFFAOYSA-N
M.W : 111.14 Pubchem ID :6917
Synonyms :
Chemical Name :1-Vinyl-2-pyrrolidone

Calculated chemistry of [ 88-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.38
TPSA : 20.31 ?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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 22.4 mg/ml ; 0.201 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 48.3 mg/ml ; 0.435 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.6
Solubility : 28.0 mg/ml ; 0.252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 88-12-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P403+P233-P405 UN#:2810
Hazard Statements:H311-H302+H332-H315-H318-H351-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 88-12-0 ]

* 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 [ 88-12-0 ]

[ 88-12-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 88-12-0 ]
  • [ 69655-76-1 ]
  • C48H64N8O20Si8 [ No CAS ]
  • 2
  • [ 88-12-0 ]
  • [ 4591-55-3 ]
  • 3,5-bis-(4,5-dihydro-3H-pyrrol-2-yl)-pyridine [ No CAS ]
  • 3
  • ethyl cellulose [ No CAS ]
  • [ 88-12-0 ]
  • [ 72509-76-3 ]
YieldReaction ConditionsOperation in experiment
Example 1C Felodipine controlled release tablets using ethyl cellulose and povidone as film-forming materials
  • 4
  • [ 88-12-0 ]
  • [ 101166-65-8 ]
  • [ 885611-08-5 ]
YieldReaction ConditionsOperation in experiment
With N,N,N,N,N,N-hexamethylphosphoric triamide; n-butyllithium; ammonium chloride; diisopropylamine; In tetrahydrofuran; (ii) Preparation of 3-[2-(tert-butyldimethylsilanyloxy)-ethyl]-1-vinylpyrrolidin-2-one (TBSE-VP) To a stirred ice-cold solution of diisopropylamine (0.46 mL; 3.3 mmol; 1.1 equiv.) in dry tetrahydrofuran (20 mL) was dropwise added a 2.5 M solution of n-butyllithium (1.32 mL; 3.3 mmol; 1.1 equiv.) under an argon atmosphere. Upon complete addition the solution was left stirring for 10 min and then cooled to around -80 to -70° C. 1-vinylpyrrolidin-2-one (0.32 mL; 3.0 mmol) was added dropwise and the solution was left stirring for 20 min. Hexamethylphosphoramide (0.57 mL; 3.3 mmol; 1.1 equiv.) was added and the solution left stirring for further 20 min. To the solution was dropwise added (2-iodoethoxy)-tert-butyldimethylsilane (859 mg; 3.0 mmol) and the solution was left stirring at around -80 to -70° C. for 17 h. The reaction mixture was warmed to ambient temperature and quenched with a saturated aqueous solution of NH4Cl (15 mL). The aqueous phase was extracted with diethyl ether (2*15 mL), the combined organic extracts were dried over MgSO4 and concentrated under reduced pressure. Column chromatography (ethyl acetate/petroleum ether (b.p. 40-60° C.)=1:9) afforded by-product 3,3-bis-[2-(tert-butyldimethylsilanyloxy)-ethyl]-1-vinylpyrrolidin-2-one ([TBSE] 2-VP) (49 mg; 0.115 mmol; 4percent) as a colourless liquid.
  • 5
  • [ 88-12-0 ]
  • [ 101166-65-8 ]
  • [ 885611-04-1 ]
  • [ 885611-08-5 ]
YieldReaction ConditionsOperation in experiment
77%; 4% (ii) Preparation of 3-[2-(tert-butyldimethylsilanyloxy)-ethyl]-1-vinylpyrrolidin-2-one (TBSE-VP) To a stirred ice-cold solution of diisopropylamine (0.46 mL; 3.3 mmol; 1.1 equiv.) in dry tetrahydrofuran (20 mL) was dropwise added a 2.5m solution of n-butyllithium (1.32 mL; 3.3 mmol; 1.1 equiv.) under an argon atmosphere. Upon complete addition the solution was left stirring for 10 min and then cooled to around -80 to -70° C. 1-vinylpyrrolidin-2-one (0.32 mL; 3.0 mmol) was added dropwise and the solution was left stirring for 20 min. Hexamethylphosphoramide (0.57 mL; 3.3 mmol; 1.1 equiv.) was added and the solution left stirring for further 20 min. To the solution was dropwise added (2-iodoethoxy)-tert-butyldimethylsilane (859 mg; 3.0 mmol) and the solution was left stirring at around -80 to -70° C. for 17 h. The reaction mixture was warmed to ambient temperature and quenched with a saturated aqueous solution of NH4Cl (15 mL). The aqueous phase was extracted with diethyl ether (2*15 mL), the combined organic extracts were dried over MgSO4 and concentrated under reduced pressure. Column chromatography (ethyl acetate/petroleum ether (b.p. 40-60° C.)=1:9) afforded by-product 3,3-bis-[2-(tert-butyldimethylsilanyloxy)-ethyl]-1-vinylpyrrolidin-2-one ([TBSE] 2-VP) (49 mg; 0.115 mmol; 4percent) as a colourless liquid. Further elution with ethyl acetate/petroleum ether (b.p. 40-60° C.) (1:4) afforded the target compound 3-[2-(tert-butyldimethylsilanyloxy)-ethyl]-1-vinylpyrrolidin-2-one (TBSE-VP) (621 mg; 2.30 mmol; 77percent) as a colourless liquid. 1H-NMR (400 MHz) (CD3OD): delta=7.01 (dd, 1H, ?CH?CH2, Jcis=9.1 Hz, Jtrans=16.0 Hz), 4.53 (d, 1H, ?CH2, Jtrans=16.0 Hz), 4.49 (d, 1H, ?CH2, Jcis=9.1 Hz), 3.83-3.70 (m, 2H, ?CH2O?), 3.57 (td, 1H, ?CHIN?, J=9.9 Hz, 3.0 Hz), 3.48-3.40 (m, 1H, ?CH2N?), 2.76-2.65 (m, 1H, ?CH?(C?O)?), 2.39-2.28 and 1.90-1.79 (2×m, 2H, ?CH2?CH2N?), 2.10-2.00 and 1.63-1.52 (2×m, 2H, ?CH2?CH2O?), 0.90 (s, 9H, ?C(CH3)3), 0.07 (s, 6H, ?Si(CH3)2?) ppm.
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