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[ CAS No. 53052-06-5 ] {[proInfo.proName]}

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Chemical Structure| 53052-06-5
Chemical Structure| 53052-06-5
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Product Details of [ 53052-06-5 ]

CAS No. :53052-06-5 MDL No. :MFCD01089040
Formula : C6H4N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :BRSZJWYJYOGBGK-UHFFFAOYSA-N
M.W : 152.17 Pubchem ID :658727
Synonyms :

Calculated chemistry of [ 53052-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 39.19
TPSA : 73.91 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.27 mg/ml ; 0.00833 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.1 mg/ml ; 0.00723 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.353 mg/ml ; 0.00232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 53052-06-5 ]

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

Application In Synthesis of [ 53052-06-5 ]

* 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 [ 53052-06-5 ]

[ 53052-06-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6959-48-4 ]
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  • [ 88594-61-0 ]
  • 2
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  • [ 60832-72-6 ]
  • 3
  • [ 16867-03-1 ]
  • [ 140-89-6 ]
  • [ 53052-06-5 ]
YieldReaction ConditionsOperation in experiment
86.95% With pyridine; at 110.0℃; Step 1: Preparation of oxazolo[4,5-b]pyridine-2-thiol A solution of 2-aminopyridin-3-ol (5.0g, 45.45 mmol) and potassium ethyl xanthate (8.0g, 49.99 mmol) in pyridine (50mL) was heated at 110C overnight. The reaction mixture was cooled to 0C, added ice water and acidified with Cone. HCl. The solid was filtered and dried under vacuum to afford the title compound (6.0g, 86.95%). 1HNMR (DMSO-d6, 300MHz): delta 8.24-8.22 (d, 1H), 7.90-7.87 (d, 1H), 7.30-7.26 (m, 1H). LCMS: m/z: 153.0 (M+l) +.
86.95% With pyridine; at 110.0℃; A solution of 2-aminopyridin-3-ol (5.0 g, 45.45 mmol) and potassium ethyl xanthate (8.0 g, 49.99 mmol) in pyridine (50 mL) was heated at 1100 C. overnight. The reaction mixture was cooled to 00 C., added ice water and acidified with Conc. HC1. The solid was filtered and dried under vacuum to afford the title compound (6.0 g, 86.95%). 10206] ?HNMR (DMSO-d5, 300 MHz): oe 8.24-8.22 (d, 1H), 7.90-7.87 (d, 1H), 7.30-7.26 (m, 1H). LCMS: mlz:153.0 (M+1).
74% In ethanol; for 24h;Reflux; A mixture of 2-amino-pyridin-3-ol (1) (2.00 g, 18.16 mmol) and potassium ethyl xanthate (2.91 g, 18.16 mmol) in ethanol (40 mL) was heated under reflux for 24 h. The solvent was removed in vacuo and water (30 mL) was added. The mixture was acidified with AcOH to pH 5. The resultant precipitate was filtered, washed with water (20 mL) and dried to give oxazolo[4,5-b]pyridine-2-thiol (2) (2.05 g, 74% yield). 300 MHz 1H-NMR (DMSO-d6, ppm): 8.21 (dd, J=5.2, 1.3 Hz, 1H) 7.85 (dd, J=8.1, 1.3 Hz, 1H) 7.25 (dd, J=8.1, 5.2 Hz, 1H).
With hydrogenchloride; In pyridine; water; (1) 2-Amino-3-hydroxypyridine (5.51 g) was dissolved in pyridine (100 mL), and potassium ethylxanthate (8.82 g) was added thereto. The mixture was refluxed for 2 hr. Iced water (400 mL) was added to the reaction mixture, and concentrated hydrochloric acid (40 mL) was added thereto. The mixture was extracted with chloroform and the extract was washed with brine and concentrated under reduced pressure to give 1,3-oxazolo[4,5-b]pyridine-2-thiol (5.13 g) as a pale-brown powder.

  • 4
  • [ 53052-06-5 ]
  • [ 74-88-4 ]
  • [ 169205-95-2 ]
YieldReaction ConditionsOperation in experiment
93.75% With potassium carbonate; In ethyl acetate; at 20.0℃; Step 2: Preparation of 2-(methylthio)oxazolo[4,5-b]pyridine To a stirred solution of <strong>[53052-06-5]oxazolo[4,5-b]pyridine-2-thiol</strong> (3.0g, 19.73 mmol) in ethyl acetate (30mL) was added potassium carbonate (3.81g, 27.62 mmol) and methyl iodide (3.08g, 21.71 mmol) and stirred at RT overnight. The reaction mixture was diluted with water (100ml), extracted with ethyl acetate (2x50mL), dried over sodium sulphate and concentrated to afford the title compound (3.0g, 93.75%). 1HNMR (CDCI3, 300MHz): delta 8.46-8.44 (d, 1H), 7.71-7.68 (d, 1H), 7.20-7.15 (m, 1H), 2.81 (s, 3H). LCMS: m/z: 167.0(M+1) +.
93.75% With potassium carbonate; In ethyl acetate; at 20.0℃; To a stirred solution of oxazolo[4,5-b]pyridine-2- thiol (3.0 g, 19.73 mmol) in ethyl acetate (30 mL) was added potassium carbonate (3.81 g, 27.62 mmol) and methyl iodide (3.08 g, 21.71 mmol) and stirred at RT overnight. The reaction mixture was diluted with water (100 ml), extracted with ethyl acetate (2x50 mL), dried over sodium sulphate and concentrated to afford the title compound (3.0 g, 93 .75%).10208] ?HNMR (CDC13, 300 MHz): oe 8.46-8.44 (d, 1H),7.71-7.68 (d, 1H), 7.20-7.15 (m, 1H), 2.81 (s, 3H). LCMS:mlz: 167.0 (M+1)+.
  • 5
  • [ 75-03-6 ]
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  • [ 300672-18-8 ]
  • 6
  • [ 53052-06-5 ]
  • 2-(4-propyl-piperazin-1-yl)-oxazolo[4,5-<i>b</i>]pyridine [ No CAS ]
  • 7
  • [ 53052-06-5 ]
  • imidazo[1',2':2,3]oxazolo[4,5-b]pyridine [ No CAS ]
  • 8
  • [ 53052-06-5 ]
  • 3-amino-1,2,4-triazolo[3',4':2,3]oxazolo[4,5-b]pyridine [ No CAS ]
  • 9
  • [ 53052-06-5 ]
  • imidazo[1',2':2,3]oxazolo[4,5-b]pyridine-3-one [ No CAS ]
  • 10
  • [ 53052-06-5 ]
  • [ 300672-80-4 ]
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