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[ CAS No. 3261-87-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3261-87-8
Chemical Structure| 3261-87-8
Structure of 3261-87-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3261-87-8 ]

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Product Details of [ 3261-87-8 ]

CAS No. :3261-87-8 MDL No. :MFCD00051689
Formula : C4H4O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :RIIUAPMWDSRBSH-UHFFFAOYSA-N
M.W : 132.14 Pubchem ID :137871
Synonyms :

Calculated chemistry of [ 3261-87-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.3
TPSA : 68.67 ?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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.9
Solubility : 16.7 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 5.41 mg/ml ; 0.041 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.58
Solubility : 34.5 mg/ml ; 0.261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 3261-87-8 ]

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

Application In Synthesis of [ 3261-87-8 ]

* 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 [ 3261-87-8 ]

[ 3261-87-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3261-87-8 ]
  • [ 30709-67-2 ]
  • 2-((2-((4-methyl-5-phenylthiazol-2-yl)amino)-2-oxoethyl)thio)acetic acid [ No CAS ]
  • 2
  • [ 3261-87-8 ]
  • [ 3382-18-1 ]
  • (+/-)-cis-9,10-dimethoxy-4-oxo-1,3,4,6,7,11b-hexahydro-[1,4]thiazino[3,4-a]isoquinoline-1-carboxylic acid [ No CAS ]
  • (+/-)-trans-9,10-dimethoxy-4-oxo-1,3,4,6,7,11b-hexahydro-[1,4]thiazino[3,4-a]isoquinoline-1-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
38%; 38% In 5,5-dimethyl-1,3-cyclohexadiene; at 120℃; for 6h;Inert atmosphere; General procedure: The starting 6,7-dimethoxy-3,4-dihydroisoquinolinium perchlorate (1.2 mmol, 0.35 g) was dissolved in water (50 mL) and the resulting suspension was treated with solid sodium hydroxide until pH 10. The resulting mixture was extracted with dichloromethane (3 × 10 mL) and the organic phase was dried over anhydrous sodium sulfate and evaporated under reduced pressure. The obtained free base (0.21 g, 92 %, 1.1 mmol) was dissolved in dry xylene (2.5 mL) and the corresponding anhydride (1.4 mmol) was added. The reaction mixture was heated at 120 C under inert atmosphere for 6 hours. TLC was used to monitor the course of the reaction. Upon completion, the solvent was evaporated under reduced pressure and the resulting crude products were separated and purified by means of column chromatography. The ratio of the cis:trans diastereomers was obtained from the 1H NMR spectra of the crude reaction mixture.
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