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[ CAS No. 50847-11-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50847-11-5
Chemical Structure| 50847-11-5
Structure of 50847-11-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50847-11-5 ]

CAS No. :50847-11-5 MDL No. :
Formula : C14H18N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZJVFLBOZORBYFE-UHFFFAOYSA-N
M.W : 230.31 Pubchem ID :3671
Synonyms :
KC-404;AV-411;MN-166, MN166, MN 166, AV-411, AV 411, AV411, KC404;MN-166

Calculated chemistry of [ 50847-11-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.58
TPSA : 34.37 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.11 mg/ml ; 0.000478 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.107 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0472 mg/ml ; 0.000205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 50847-11-5 ]

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 [ 50847-11-5 ]

* 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.

  • Upstream synthesis route of [ 50847-11-5 ]
  • Downstream synthetic route of [ 50847-11-5 ]

[ 50847-11-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7583-90-6 ]
  • [ 97-72-3 ]
  • [ 50847-11-5 ]
  • [ 59942-84-6 ]
YieldReaction ConditionsOperation in experiment
51.3% With potassium carbonate In water; ethyl acetate at 20℃; for 9 h; Heating / reflux (b) l-(2-isopropylpyrazolo[l,5-α]pyridin-3-yl)-2-methyIpropan-l-one.; The dry salt (113 g) from Example l(a) was suspended in isobutyric anhydride (515g) in a large round bottom flask equipped with a mechanical stirrer and K2CO3 (85 g) was added with stirring. The mixture was refluxed for 8 hours, cooled to room temperature and water (10 ml) was added followed by addition OfK2CO3 (10 g) in portions. After the initial vigorous reaction subsided, water (500 ml) and ethyl acetate (500 ml) were added, followed by 280 g OfK2CO3, added in portions with continuous mechanical stirring to control foaming. The reaction mixture was stirred for 1 hour at room temperature, 50 mL of 50percent NaOH was added, and the mixture extracted with ethyl acetate (4 x 250ml). Evaporation of the solution yielded a viscous oil, which was distilled under high vacuum to provide 25.2 g(32.9percent) of 2-isopropylpyrazolo[l,5-α]pyridine (b.p. 45-75 °C/0.25-0.5mm Hg), and 60.4 g (51.3percent) of l-(2-isopropylpyrazolo[l,5-α]pyridin-3-yl)-2-methylpropan-l-one (b.p. 125- 135 °C/0.1mm Hg; m.p. 53-55 0C) (T. Irikura, et α/., U.S. Patent 3,850,941, November 26, 1974). Compound 411.
Reference: [1] Patent: WO2007/146087, 2007, A2, . Location in patent: Page/Page column 43
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