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[ CAS No. 1468-83-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1468-83-3
Chemical Structure| 1468-83-3
Structure of 1468-83-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1468-83-3 ]

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Product Details of [ 1468-83-3 ]

CAS No. :1468-83-3 MDL No. :MFCD00005468
Formula : C6H6OS Boiling Point : No data available
Linear Structure Formula :CH3C(O)C4H3S InChI Key :RNIDWJDZNNVFDY-UHFFFAOYSA-N
M.W : 126.18 Pubchem ID :15116
Synonyms :

Calculated chemistry of [ 1468-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.51
TPSA : 45.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.0 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 2.05 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.38 mg/ml ; 0.011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1468-83-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1468-83-3 ]

* 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 [ 1468-83-3 ]

[ 1468-83-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1468-83-3 ]
  • [ 118488-08-7 ]
YieldReaction ConditionsOperation in experiment
75% Preparation 8 1-Thiophen-3-yl-ethylamine The synthetic procedure used in this preparation is outlined below in Scheme J. To a solution of 3-Acetylthiophene (2.0 g, 15.85 mmol) and ammonium acetate (12.2 g, 158.5 mmol) in methanol (50 mL) was added sodium cyanoborohydride (0.7 g, 11.1 mmol) in one portion. The reaction mixture was stirred overnight at room temperature. After removal of methanol, water (20 mL) was added to the residue and the resulting solution was basified by addition of sodium hydroxide to pH=13. The aqueous solution was extracted with dicholromethane and the combined organic phase was dried over sodium sulfate. Removal of the solvent under reduced pressure afforded 1.5 g 1-thiophen-3-yl-ethylamine, yield: 75%. MS (M+H)=128.
75% Preparation 7: l-Thiophen-3-yl-ethylamine; The synthetic procedure used in this preparation is outlined below in Scheme I. To a solution of 3-Acetylthiophene (2.0 g, 15.85 mmol) and ammonium acetate (12.2 g, 158.5 mmol) in methanol (50 mL) was added sodium cyanoborohydride (0.7 g, 1 l.lmmol) in one portion. The reaction mixture was stirred overnight at RT. After removal of methanol, water (20 mL) was added to the residue and the resulting solution was basified by addition of sodium hydroxide to pH =13. The aqueous solution was ex- EPO <DP n="63"/>tracted with dichloromethane and the combined organic phase was dried over sodium sulfate. Removal of the solvent under reduced pressure afforded 1.5 g l-thiophen-3-yl- ethylamine, yield: 75%. MS (M+H) = 128.
75% The synthetic procedure used in this preparation is outlined below in Scheme I. To a solution of 3-Acetylthiophene (2.0 g, 15.85 mmol) and ammonium acetate (12.2 g, 158.5 mmol) in methanol (50 mL) was added sodium cyanoborohydride (0.7 g, 11.1 mmol) in one portion. The reaction mixture was stirred overnight at room temperature. After removal of methanol, water (20 mL) was added to the residue and the resulting solution was basified by addition of sodium hydroxide to pH=13. The aqueous solution was extracted with dicholromethane and the combined organic phase was dried over sodium sulfate. Removal of the solvent under reduced pressure afforded 1.5 g 1-thiophen-3-yl-ethylamine, yield: 75%. MS (M+H)=128.
75% With ammonium acetate; sodium cyanoborohydride; In methanol; at 20.0℃; Preparation 8 1-Thiophen-3-yl-ethylamine The synthetic procedure used in this preparation is outlined below in Scheme J. 3-Acetylthiophene (2.0 g, 15.85 mmol) and ammonium acetate (12.2 g, 158.5 mmol) in methanol (50 mL) was added sodium cyanoborohydride (0.7 g, 11.1 mmol) in one portion. The reaction mixture was stirred overnight at room temperature. After removal of methanol, water (20 mL) was added to the residue and the resulting solution was basified by addition of sodium hydroxide to pH=13. The aqueous solution was extracted with dichloromethane and the combined organic phase was dried over sodium sulfate. Removal of the solvent under reduced pressure afforded 1.5 g 1-thiophen-3-yl-ethylamine, yield: 75%. MS (M+H)=128.
With ammonium acetate; sodium cyanoborohydride; In methanol; at 20.0℃; for 16.0h; Step 1. To a solution of compound 3-1 (2 g, 15.9 mmol) in MeOH (20 mL) was added NH4OAc (12.2 g, 0.159 mol) and NaBH3CN (3.5 g, 55.5 mmol) at 20C. After the mixture was stirred at 20C for 16 h, it was concentrated. The residual was partitioned between EtOAc (50 mL) and NaOH solution (5 M, 5 mL) (adjust pH>13). The organic layer was washed with brine (20 mLx2), concentrated and purified by column (20 %-30 % MeOH in DCM) to give the crude compound 3-2 (800 mg, 40% yield). lH NMR (400 MHz, DMSO-/ ) delta 7.63 - 7.61 (d, J= 8.0 Hz, 1 H), 7.58 - 5.57 (m, 1 H), 7.25 - 7.23 (d, J= 8.0 Hz , 2 H), 4.53 - 4.48 (m, 1 H), 1.51 - 1.49 (d, J= 8.0 Hz , 3 H).

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