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[ CAS No. 1206248-17-0 ] {[proInfo.proName]}

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Chemical Structure| 1206248-17-0
Chemical Structure| 1206248-17-0
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Product Details of [ 1206248-17-0 ]

CAS No. :1206248-17-0 MDL No. :MFCD14581845
Formula : C6H4ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :DAKCANRQGNBAJS-UHFFFAOYSA-N
M.W : 185.63 Pubchem ID :59286657
Synonyms :

Calculated chemistry of [ 1206248-17-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.83
TPSA : 80.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.29 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.111 mg/ml ; 0.000596 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.259 mg/ml ; 0.0014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 1206248-17-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206248-17-0 ]

* 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 [ 1206248-17-0 ]

[ 1206248-17-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 31430-20-3 ]
  • [ 1206248-17-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: methanol; sodium hydroxide / 2 h / Reflux 2: sodium hydride / N,N-dimethyl-formamide / 0 °C / Reflux
Multi-step reaction with 2 steps 1: sodium methylate / 1-methyl-pyrrolidin-2-one / 4 h / 120 °C / Inert atmosphere 2: sulfuric acid / 2 h / 110 °C
Multi-step reaction with 2 steps 1: sodium methylate / 1-methyl-pyrrolidin-2-one / 4 h / 120 °C 2: sulfuric acid / 0.5 h / 120 °C
  • 2
  • [ 31545-32-1 ]
  • [ 1206248-17-0 ]
YieldReaction ConditionsOperation in experiment
65% With sodium hydride In N,N-dimethyl-formamide at 0℃; Reflux; 1.3 Sodium hydride (60%) (11.0 g) was added to 200 ml of DMF (dimethylformamide) at a temperature of 0 ° C,20.3 g of compound 3 was added to the system and refluxed overnight;TLC reaction was complete, the system was cooled to room temperature, 300mL ice water was added to the system, with dichloromethane:The mixture was extracted with isopropanol (3: 1), extracted with 300 mL × 3, and the organic phase was dried and spin-dried. The pure product (compound 4) was purified by column chromatography (compound 4) (dichloromethane: methanol = 20: 1).yield 65.0%.
  • 3
  • [ 1206248-17-0 ]
  • [ 1440427-82-6 ]
YieldReaction ConditionsOperation in experiment
46.6% With copper(I) bromide; isopentyl nitrite In tetrahydrofuran at 0℃; Reflux; 1.4 15.7 g of isoamyl nitrite was added dropwise at 0 ° CA solution of 8.1 g of compound 4 in 160 ml of anhydrous tetrahydrofuran was refluxed;The reaction was stopped by TLC and allowed to warm to room temperature. Insoluble material was filtered off and the filter cake was washed with ethyl acetate (50 mL * 3). The system was spin-dried and purified by column to give 3.4 g of compound 5. (Petroleum ether: ethyl acetate = 1: 1). TLC information: Raw Rf = 0.3, Product Rf = 0.8. Developing solvent: dichloromethane: methanol = 10: 1. Yield 46.6%.
  • 4
  • [ 4214-74-8 ]
  • 6-chlorothiazolo[4,5-b]pyridin-2-amine [ No CAS ]
  • 5
  • [ 100856-65-3 ]
  • [ 1206248-17-0 ]
YieldReaction ConditionsOperation in experiment
93% With sulfuric acid at 110℃; for 2h; 38 Example 38: Synthesis of (E)-9-(2-(6-chlorothiazolo[4,5 -blpyridin-2-yl)hydrazono’)-6,7, 8,9- tetrahydrooxepino[3,2-blpyridine (99) Int-62 (500 mg, 1.72 mmol) was dissolved in concentrated sulfuric acid (10 mL). The mixture was stined at 110 °C for 2 h. The solution was cooled to rt and poured into iced water (20 mL). Then, the suspension was neutralized with 10% aq. NaOH solution (pH 7) and a precipitate formed. The precipitate was isolated by filtration and washed with water. Then the precipitate was dried under reduced pressure to give 6-chlorothiazolo[4,5-b]pyridin-2-amine (int-63) (300 mg, 93% yield) as an off-white solid. MS (ESI): mlz 185.9 [M+H].
63.5% With sulfuric acid at 120℃; for 0.5h; 339.C Step C: 6-Chlorothiazolo[4,5-b ]pyridin-2-amine N-(6-Chlorothiazolo[4,5-b ]pyridin-2-yl)benzamide(364 mg, 1.256 mmol) in H2SO4 (4 ml, 75 mmol) was heated to 120 C. for 30 minutes, cooled to ambient temperature, basified with 10N NaOH and the resultant solids werecollected by filtration to afford 6-chlorothiazolo[4,5-b ]pyridin-2-amine (148 mg, 0.797 mmol, 63.5% yield.
  • 6
  • [ 1206248-17-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate; hydrogenchloride / ethylene glycol / 2 h / 0 - 190 °C 2: acetic acid / methanol / 16 h / 20 °C
  • 7
  • [ 1206248-17-0 ]
  • [ 2225722-27-8 ]
YieldReaction ConditionsOperation in experiment
43% With hydrogenchloride; hydrazine hydrate In ethylene glycol at 0 - 190℃; for 2h; 38 Example 38: Synthesis of (E)-9-(2-(6-chlorothiazolo[4,5 -blpyridin-2-yl)hydrazono’)-6,7, 8,9- tetrahydrooxepino[3,2-blpyridine (99) Concentrated aq. HC1 (0.4 mL, 4.85 mmol) was added dropwise over 5 mm to asolution of hydrazine hydrate (485 mg, 9.70 mmol) in ethylene glycol (5mL) at 0 °C. Then Int-63(300 mg, 1.61 mmol) was added and the mixture was heated at 190 °C for 2 h. The mixture waspoured into iced water (20 mL) and stined at 3 °C for 2 h. A formed precipitate was isolated byfiltration and dried under reduced pressure to give 6-chloro-2-hydrazinylthiazolo[4,5-b]pyridine (int64) (140 mg, 43% yield) as an off-white solid. MS (ESI): mlz 200.9 [M+H].
  • 8
  • [ 75-15-0 ]
  • [ 1206248-17-0 ]
  • [ 74-88-4 ]
  • [ 1221974-30-6 ]
YieldReaction ConditionsOperation in experiment
21.64% Stage #1: carbon disulfide; 6-chlorothiazolo[4,5-b]pyridin-2-amine With sodium hydroxide In N,N-dimethyl-formamide at 20℃; for 0.333333h; Stage #2: methyl iodide With sodium hydroxide In N,N-dimethyl-formamide at 20℃; for 0.25h; 339.D Step D: Dimethyl 6-chlorothiazolo[4,5-b ]pyridin-2ylcarbonimidodithioate 6-Chlorothiazolo[4,5-b]pyridin-2-amine (148 mg,0.797 mmol) was suspended in DMF (1 ml) and 16 N NaOH(0.100 ml, 1.595 mmol) was added. The mixture was stirred 10 min at ambient temperature, at which time, CS2 (0.120 ml,1.993 mmol) was added. The mixture was stirred for a further10 min at ambient temperature and 16 N NaOH (0.100 ml,1.595 mmol) was added. The mixture was stirred 10 min atambient temperature, at which time, iodomethane (0.120 ml,1.913 mmol) was added. After 15 minutes, the mixture wasdiluted with water and the resultant solids were collected byfiltration. The filtrate was extracted thrice with chloroformand dried over sodium sulfate. The crude mixture was purifiedby silica gel chromatography (2-50% EtOAc/CHCI3 ) toafford dimethyl 6-chlorothiazolo[4,5-b ]pyridin-2-ylcarbonimidodithioate(50 mg, 0.173 mmol, 21.64% yield).
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