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[ CAS No. 7552-07-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7552-07-0
Chemical Structure| 7552-07-0
Structure of 7552-07-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7552-07-0 ]

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Product Details of [ 7552-07-0 ]

CAS No. :7552-07-0 MDL No. :MFCD01102171
Formula : C2H3N3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :VJHTZTZXOKVQRN-UHFFFAOYSA-N
M.W : 101.13 Pubchem ID :290274
Synonyms :

Calculated chemistry of [ 7552-07-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 24.31
TPSA : 80.04 ?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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -1.65
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 4.6 mg/ml ; 0.0455 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 2.23 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.48
Solubility : 33.1 mg/ml ; 0.327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 7552-07-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7552-07-0 ]

* 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 [ 7552-07-0 ]

[ 7552-07-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7552-07-0 ]
  • [ 38362-15-1 ]
  • 2
  • [ 7552-07-0 ]
  • [ 1035235-26-7 ]
  • [ 1454667-15-2 ]
YieldReaction ConditionsOperation in experiment
0.711 g Intermediate F: 5-(4,4,5,5-Tetramethyl-l,3,2-dioxaborolan-2-yl)-N-(l,2,4-thiadiazol- 5-yl)-3,4-dihydroisoquinoline-2(lH)-sulfonamide A solution of tert-butyl 5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)-3,4- dihydroisoquinoline-2(lH)-carboxylate (ASW Medchem, Brunswick, NJ, 2.340 g, 6.51 mmol) in 7 mL THF was treated with HC1 4 N in dioxane (8.14 ml, 32.6 mmol) and was allowed to stir at room temperature overnight. LC/MS showed mostly product, so the reaction mixture was concentrated. The resulting residue was triturated with heptane, and the solid was dried and collected . A separate flask charged with l,2,4-thiadiazol-5-amine (1.317 g, 13.03 mmol), 26 mL DCM, and triethylamine (4.54 ml, 32.6 mmol) was cooled to -78 C and was treated with sulfuryl chloride (1.059 ml, 13.03 mmol). After stirring for one hour, the reaction mixture was filtered through a syringe filter and was treated with the 5-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-l,2,3,4-tetrahydroisoquinoline derived above. After stirring overnight, LC/MS showed product so the reaction mixture was filtered then concentrated. Purification of the resulting residue by silica gel column chromatography (0 to 100% EtOAc/heptane) gave 5-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-N-( 1 ,2,4-thiadiazol-5 -yl)-3 ,4-dihydroisoquinoline-2( 1 H)- +H]+ = 423.3
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