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[ CAS No. 907545-27-1 ] {[proInfo.proName]}

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Chemical Structure| 907545-27-1
Chemical Structure| 907545-27-1
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Quality Control of [ 907545-27-1 ]

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Product Details of [ 907545-27-1 ]

CAS No. :907545-27-1 MDL No. :MFCD19443895
Formula : C7H8ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :HPTJVXQXCVATIH-UHFFFAOYSA-N
M.W : 205.66 Pubchem ID :53302340
Synonyms :

Calculated chemistry of [ 907545-27-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.18
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.19 mg/ml ; 0.000926 mol/l
Class : Soluble
Log S (Ali) : -3.95
Solubility : 0.0233 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.337 mg/ml ; 0.00164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 907545-27-1 ]

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 [ 907545-27-1 ]

* 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 [ 907545-27-1 ]

[ 907545-27-1 ] Synthesis Path-Downstream   1~5

  • 2
  • [ 907545-27-1 ]
  • tert-butyl cis-(+/-)-4-[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-3-methoxypiperidine-1-carboxylate [ No CAS ]
  • ethyl cis-(+/-)-2-(4-[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-3-methoxypiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
16% (38b) Ethyl cis(+/-)-2-(4-[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-3-methoxypiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate tert-Butyl cis(+/-)-4-[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-3-methoxypiperidine-1-carboxylate obtained by the method described in Example (1g) (80 mg, 0.21 mmol) was dissolved in methanol (1 mL). A 4 N hydrochloric acid/ethyl acetate solution (3 mL) was added, and the mixture was stirred at room temperature for one hour. Following concentration under reduced pressure, the residue was dissolved in DMF (2 mL). Diisopropylethylamine (0.16 mL, 0.92 mmol) and <strong>[907545-27-1]ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate</strong> obtained in Example (38a) (70 mg, 0.34 mmol) were added, and the mixture was stirred using a microwave reactor at 160C for three hours. Dilute hydrochloric acid was added to the reaction solution, followed by extraction with ethyl acetate. The organic layer was washed with water, saturated aqueous sodium bicarbonate solution and brine, and dried over anhydrous sodium sulfate. Following concentration under reduced pressure, the residue was purified by silica gel column chromatography (elution solvent: hexane/ethyl acetate = 4/1, 1/1, ethyl acetate) to obtain 15.3 mg of the title compound as a pale yellow solid (16%). 1H NMR spectrum (400 MHz, CDCl3) delta ppm: 1.26 (3H, t, J = 7.60 Hz), 1.37 (3H, t, J = 7.11 Hz), 1.76-1.78 (1H, m), 2.03-2.07 (1H, m), 2.59 (3H, s), 2.69 (2H, q, J = 7.60 Hz), 3.06 (1H, dd, J = 14.21, 1.38 Hz), 3.12-3.16 (1H, m), 3.43 (3H, s), 3.49 (1H, br s), 3.91-3.94 (1H, m), 4.19-4.28 (1H, m), 4.30-4.40 (3H, m), 7.49 (1H, d, J = 8.71 Hz), 11.19 (1H, br s).
  • 3
  • [ 1093115-47-9 ]
  • [ 907545-27-1 ]
  • ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1-piperidyl]-5-methyl-thiazole-4-carboxylate [ No CAS ]
  • 4
  • [ 907545-27-1 ]
  • (3aR,5R,6aS)-5-(2-(trifluoromethyl)phenyl)octahydrocyclopenta[c]pyrrole hydrochloride [ No CAS ]
  • C20H21F3N2O2S [ No CAS ]
  • 5
  • [ 907545-27-1 ]
  • 3-(piperidin-4-yl)-7-propyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one [ No CAS ]
  • ethyl 5-methyl-2-(4-(6-oxo-7-propyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl)thiazole-4-carboxylate [ No CAS ]
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