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[ CAS No. 898537-77-4 ] {[proInfo.proName]}

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Chemical Structure| 898537-77-4
Chemical Structure| 898537-77-4
Structure of 898537-77-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 898537-77-4 ]

CAS No. :898537-77-4 MDL No. :MFCD04115069
Formula : C14H19N3 Boiling Point : -
Linear Structure Formula :- InChI Key :YDYDGSYHOOCUPO-UHFFFAOYSA-N
M.W : 229.32 Pubchem ID :7016491
Synonyms :

Calculated chemistry of [ 898537-77-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.2
TPSA : 43.84 ?2

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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0296 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (Ali) : -4.23
Solubility : 0.0136 mg/ml ; 0.0000591 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0154 mg/ml ; 0.0000671 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.28

Safety of [ 898537-77-4 ]

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 [ 898537-77-4 ]

* 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 [ 898537-77-4 ]

[ 898537-77-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 59997-51-2 ]
  • [ 637-04-7 ]
  • [ 898537-77-4 ]
YieldReaction ConditionsOperation in experiment
90% at 80℃; General procedure: A solution of the corresponding substituted phenylhydrazine hydrochloride (1 equiv.) and pivaloylacetonitrile (1.2 equiv.) was stirred overnight at 80 °C in ethanol. The solution was extracted with EtOAc. The organic layer was washed with water and brine, dried (MgSO4), filtered, and evaporated to dryness.#10;#10;
79% With hydrogenchloride In ethanol for 48 h; Reflux General procedure: A solution of 4-tolyllhydrazine hydrochloride(5.20 g, 33 mmol) and pentylacyl acetonitrile (3.75 g, 30 mmol) in 0.4 M ethanolic solution of HCl(100 mL) was heated under reflux during 48 h. After cooling to room temperature, 1M NaOH wasadded to the mixture until the pH reached 10–11. The mixture was partitioned between water and ethylacetate. The water phase was extracted twice with dichloromethane. The organic phases werecombined and washed with water and brine, then dried with Na2SO4. Evaporation of the solvent invacuo afforded the crude product, which was subjected to recrystallization from ethyl acetate andpetroleum ether to produce compound 25a as a white solid (5.88 g, 86percent yield).
Reference： [1] Molecules, 2016, vol. 21, # 5,
[2] Molecules, 2014, vol. 19, # 2, p. 2004 - 2028
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 2994 - 3008
[4] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 6, p. 818 - 823
  • 2
  • [ 59997-51-2 ]
  • [ 536-89-0 ]
  • [ 898537-77-4 ]
Reference： [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 13, p. 3915 - 3926
[2] Journal of the American Chemical Society, 2009, vol. 131, # 37, p. 13286 - 13296
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 6, p. 1772 - 1777
[4] Patent: US2009/131437, 2009, A1, . Location in patent: Page/Page column 21
[5] MedChemComm, 2016, vol. 7, # 7, p. 1421 - 1428
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