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[ CAS No. 97817-23-7 ] {[proInfo.proName]}

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Chemical Structure| 97817-23-7
Chemical Structure| 97817-23-7
Structure of 97817-23-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 97817-23-7 ]

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Product Details of [ 97817-23-7 ]

CAS No. :97817-23-7 MDL No. :MFCD06657759
Formula : C6H9N3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :YYZRTZLOUDOIGR-UHFFFAOYSA-N
M.W : 155.22 Pubchem ID :13519687
Synonyms :

Calculated chemistry of [ 97817-23-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.86
TPSA : 79.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 9.29 mg/ml ; 0.0599 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 7.83 mg/ml ; 0.0505 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.8
Solubility : 2.45 mg/ml ; 0.0158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 97817-23-7 ]

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

Application In Synthesis of [ 97817-23-7 ]

* 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 [ 97817-23-7 ]

[ 97817-23-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2253-73-8 ]
  • [ 97817-23-7 ]
  • 2-amino-5-(N-isopropyl-thiocarbamoyl)-4,5,6,7-tetrahydrothiazolo<5,4-c>pyridine [ No CAS ]
  • 2
  • [ 97817-23-7 ]
  • [ 10191-60-3 ]
  • [ 97817-32-8 ]
  • 3
  • [ 97817-23-7 ]
  • [ 1795-48-8 ]
  • 2-amino-5-(N-isopropyl-carbamoyl)-4,5,6,7-tetrahydrothiazolo<5,4-c>pyridine [ No CAS ]
  • 4
  • [ 17356-08-0 ]
  • 3-bromo-piperidin-4-one-hydrobromide [ No CAS ]
  • [ 97817-23-7 ]
  • 6
  • [ 124627-86-7 ]
  • [ 97817-23-7 ]
  • 3-(2-amino-6,7-dihydro-4<i>H</i>-thiazolo[5,4-<i>c</i>]pyridin-5-yl)-2-(2,4-difluoro-phenyl)-1-[1,2,4]triazol-1-yl-butan-2-ol [ No CAS ]
  • 7
  • [ 97817-23-7 ]
  • 2-amino-5-(N-cyano-N'-methylguanyl)-4,5,6,7-tetrahydrothiazolo<5,4-c>pyridine [ No CAS ]
  • 8
  • [ 124458-11-3 ]
  • [ 97817-23-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; ammonium chloride; In ethanol; chloroform; 2. 2-Amino-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine 5-Acetyl-2-amino-4,5,6,7-tetrahydrothiazolo-[5,4-c]pyridine (110 mg, 0.51 mmol) was dissolved in ethanol (1 ml) and treated with sodium hydroxide (15.4 mg, 0.38 mmol) in ethanol (1 ml). The solution was heated to 100 for 16 hours, then treated with additional sodium hydroxide (25.6 mg, 0.64 mmol) and heated to reflux for an additional 16 hours. Solid ammonium chloride was added, and the mixture was filtered and concentrated in vacuo. The residue was dissolved in chloroform, dried over sodium sulfate and solvent was removed, leaving the title product (67.4 mg, 0.43 mmol, 84% yield) as a yellow solid, which was used without further purification.
  • 9
  • [ 124458-10-2 ]
  • [ 97817-23-7 ]
YieldReaction ConditionsOperation in experiment
91% With formaldehyd; acetic acid; In methanol; 6. 2-Amino-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine A solution of 2-amino-4-(2-aminoethyl)thiazole (1.57 g, 11.0 mmol) in methanol (120 ml) was treated with acetic acid (0.15 ml, 2.6 mmol) and formaldehyde (0.89 ml of a 37% aqueous solution, 11 mmol). After ten minutes, the reaction mixture was concentrated in vacuo and subjected to column chromatography (eluant: 95:4:1 chloroform:methanol:concentrated ammonium hydroxide). The product was obtained as a white solid, m.p. 169-173 (1.547 g, 10.0 mmol, 91% yield). 1 H NMR (DMSO-d6): 6.64 (s, 2H), 3.59 (s, 2H), 2.87 (t, J=6 Hz, 2H), 2.33 (bt, 2H).
  • 10
  • N-cyano-S,S-dimethyl cyanodithioiminocarbonate [ No CAS ]
  • [ 97817-23-7 ]
  • 2-amino-5-(methylthio-N-cyano-iminomethyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In ethanol; EXAMPLE 9 2-Amino-5-(N-cyano-N'-methyl-amidino)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine (n=0, R1 =R2 =H, R3 =CH3, X=NR8, R8 =CN)-FCE 22952 To a solution of 3.1 g (20 mmol) of <strong>[97817-23-7]2-amino-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine</strong> in 40 ml of absolute ethanol, 4.09 (28 mmol) of N-cyano-S,S-dimethyl cyanodithioiminocarbonate (IV: X"=NR8, R8 =CN) was added at room temperature. After standing for 30 hours, the reaction mixture was filtered to afford 2-amino-5-(methylthio-N-cyano-iminomethyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine (V: R1 =R2 =H, n=0, X"=R8, R8 =CN), m.p. 152-155 C., in 85% yield. 4.33 g (17 mmol) of the compound V thus prepared was dissolved in 17 ml of absolute ethanol and treated at room temperature with a 33% solution of methylamine in 55 ml of ethanol.
  • 11
  • [ 24424-99-5 ]
  • [ 97817-23-7 ]
  • [ 365996-05-0 ]
YieldReaction ConditionsOperation in experiment
11.6 g With potassium carbonate; In 1,4-dioxane; water; at 0 - 20℃; for 3h; 6.01.16.03 2-Amino-6,7-dihydro-4H-thiazolo(5,4-c)pyridine-5-carboxylic acid tert-butyl ester 15.8 g <strong>[97817-23-7]4,5,6,7-tetrahydro-thiazolo(5,4-c)pyridin-2-ylamine</strong> and 100 mL dioxane was added to 15.2 g potassium carbonate in 158 mL water. 13.1 g di tert-butyl dicarbonate in 58 mL dioxane was added at 0 C. The reaction mixture was allowed to stir for 3 h at ambient temperature. The reaction mixture was diluted with water and the solid was filtered through silica gel, washed with water (2*50 mL) to afford the desired product. The filtrate was concentrated, diluted with waterand extracted with ethyl acetat. The organic layer was dried over magnesium sulfate and concentrated to afford 11.6 g desired product. 1H NMR (400 MHz, DMSO-d6): delta 1.41 (s, 9H), 2.43 (t, 2H), 3.56 (t, 2H), 4.28 (s, 2H), 6.80 (s, 2H)
11.6 g With potassium carbonate; In 1,4-dioxane; water; at 0 - 20℃; for 3h; 6.01.08.03 2-Amino-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-5-carboxylic acid tert-butyl ester 15.8 g <strong>[97817-23-7]4,5,6,7-tetrahydro-thiazolo[5,4-c]pyridin-2-yl-amine</strong> and 100 mL dioxane was added to 15.2 g potassium carbonate in 158 mL water. 13.1 g di tert-butyl dicarbonate in 58 mL dioxane was added at 0 C. The reaction mixture was allowed to stir for 3 h at ambient temperature. The reaction mixture was diluted with water and the solid was filtered through silica gel, washed with water (2*50 mL) to afford the desired product. The filtrate was concentrated, diluted with water and extracted with ethyl acetat. The organic layer was dried over magnesium sulfate and concentrated to afford 11.6 g of the desired product. 1H NMR (400 MHz, DMSO-d6): delta 1.41 (s, 9H), 2.43 (t, 2H), 3.56 (t, 2H), 4.28 (s, 2H), 6.80 (s, 2H); (M+H)+: 256
  • 12
  • [ 97817-23-7 ]
  • [ 1440954-95-9 ]
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