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[ CAS No. 479630-08-5 ] {[proInfo.proName]}

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Chemical Structure| 479630-08-5
Chemical Structure| 479630-08-5
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Product Details of [ 479630-08-5 ]

CAS No. :479630-08-5 MDL No. :MFCD04115569
Formula : C15H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :CWTULLANCDLMGK-UHFFFAOYSA-N
M.W : 299.36 Pubchem ID :6618868
Synonyms :

Calculated chemistry of [ 479630-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.11
TPSA : 72.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.78 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.447 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.1
Solubility : 2.39 mg/ml ; 0.00798 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 479630-08-5 ]

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 [ 479630-08-5 ]

* 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 [ 479630-08-5 ]

[ 479630-08-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 76006-17-2 ]
  • [ 479630-08-5 ]
  • tert-butyl 4-(2-oxo-1,2-dihydropyrido[3',4':3,4]pyrazolo[1,5-a]pyrimidin-4-yl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
169 mg With potassium phosphate; at 180.0℃; for 0.25h;Microwave irradiation; Example 45A Tert-butyl 4-(2-oxo-1,2-dihydropyrido[3',4':3,4]pyrazolo[1,5-a]pyrimidin-4-yl)piperidine-1-carboxylate Tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (1.00 g, 3.34 mmol, 1.5 eq), <strong>[76006-17-2]1H-pyrazolo[3,4-c]pyridin-3-amine</strong> (299 mg, 2.27 mmol, 1 eq) and potassium phosphate (945 mg, 4.45 mmol, 2 eq) were suspended in 1-methoxy-2-propanol (10 mL) in a 20 mL microwave vial. The vial was capped and the mixture was heated in a microwave to 180 C. for 15 min After cooling to RT, the suspension was diluted with water (20 mL) and neutralized (pH 7) by the addition of 1N HCl. The precipitate was filtered, washed with water (10 mL) and dried for 16 h at 50 C. in vacuo to yield the title compound (169 mg, 75% purity, 16% of theory). LC-MS (Method 1B): Rt=0.73 min, MS (ESIPos): m/z=370 [M+H]+
With potassium phosphate; at 180.0℃; for 0.25h;Microwave irradiation; Tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-l-carboxylate (1.00 g, 3.34 mmol, 1.5 eq), 1H- pyrazolo[3,4-c]pyridin-3-amine (299 mg, 2.27 mmol, 1 eq) and potassium phosphate (945 mg, 4.45 mmol, 2 eq) were suspended in l-methoxy-2-propanol (10 mL) in a 20 mL microwave vial. The vial was capped and the mixture was heated in a microwave to 180C for 15 min. After cooling to RT, the suspension was diluted with water (20 mL) and neutralized (pH 7) by the addition of IN HCl. The precipitate was filterered, washed with water (10 mL) and dried for 16 h at 50C in vacuo to yield the title compound (169 mg, 75% purity, 16% of theory). LC-MS (Method IB): Rt = 0.73 min, MS (ESIPos): m/z = 370 [M+H]+
  • 2
  • [ 76006-17-2 ]
  • [ 479630-08-5 ]
  • 4-(piperidin-4-yl)pyrido[3',4':3,4]pyrazolo[1,5-a]pyrimidin-2(1H)-one hydrochloride [ No CAS ]
  • 3
  • [ 852443-61-9 ]
  • [ 479630-08-5 ]
  • tert-butyl 4-[5-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
132 mg With potassium phosphate; at 180℃; for 0.25h;Microwave irradiation; Tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-l-carboxylate (1.0 g, ca. 2.77 mmol), 3- (trifluoromethyl)-lH-pyrazol-5 -amine (0.28 g, 1.85 mmol) and potassium phosphate (0.79 g, 3.70 mmol) were suspended in 1 -methoxy-2-propanol (10 ml) in a 20 ml microwave vial. The vial was capped and the mixture was heated in a microwave to 180C for 15 min. After cooling to RT, the solvent was evaporated and the residue was treated with water and ethyl acetate. After separation of the layers the aqueous phase was neutralized by addition of HQ 4N and extracted with ethyl acetate. The collected organic layers were dried over magnesium sulfate, filtered and evaporated. The crude product was purified by preparative HPLC (Method 1A). The combined product fractions were neutralized with a 33% ammonia solution and then acetonitrile was evaporated. The aqueous phase was extracted with ethyl acetate and the collected organic fractions were dried over sodium sulfate, filtered and evaporated under vacuo to yield the title compound (132 mg, 19% of theory). LC-MS (Method IB): Rt = 1.06 min, MS (ESIPos): m/z = 387 [M+H]+
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