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[ CAS No. 1392136-43-4 ] {[proInfo.proName]}

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Chemical Structure| 1392136-43-4
Chemical Structure| 1392136-43-4
Structure of 1392136-43-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1392136-43-4 ]

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Product Details of [ 1392136-43-4 ]

CAS No. :1392136-43-4 MDL No. :MFCD28167840
Formula : C18H12F6N6O Boiling Point : -
Linear Structure Formula :- InChI Key :OPAKEJZFFCECPN-XQRVVYSFSA-N
M.W : 442.32 Pubchem ID :71492799
Synonyms :
KPT-335;ATG-527

Calculated chemistry of [ 1392136-43-4 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.11
Num. rotatable bonds : 8
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 96.28
TPSA : 84.73 Ų

Pharmacokinetics

GI absorption : None
BBB permeant : None
P-gp substrate : None
CYP1A2 inhibitor : None
CYP2C19 inhibitor : None
CYP2C9 inhibitor : None
CYP2D6 inhibitor : None
CYP3A4 inhibitor : None
Log Kp (skin permeation) : None cm/s

Lipophilicity

Log Po/w (iLOGP) : None
Log Po/w (XLOGP3) : None
Log Po/w (WLOGP) : 6.0
Log Po/w (MLOGP) : None
Log Po/w (SILICOS-IT) : None
Consensus Log Po/w : None

Druglikeness

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

Water Solubility

Log S (ESOL) : None
Solubility : None mg/ml ; None mol/l
Class : None
Log S (Ali) : None
Solubility : None mg/ml ; None mol/l
Class : None
Log S (SILICOS-IT) : None
Solubility : None mg/ml ; None mol/l
Class : None

Medicinal Chemistry

PAINS : None alert
Brenk : None alert
Leadlikeness : None
Synthetic accessibility : None

Safety of [ 1392136-43-4 ]

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 [ 1392136-43-4 ]

* 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 [ 1392136-43-4 ]
  • Downstream synthetic route of [ 1392136-43-4 ]

[ 1392136-43-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 4930-98-7 ]
  • [ 1388842-44-1 ]
  • [ 1392136-43-4 ]
YieldReaction ConditionsOperation in experiment
48% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In dichloromethane; ethyl acetate at -40℃; for 0.5 h; Example 3: Synthesis of (Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-lH-l,2,4- -yl)-N'-(pyridin-2-yl)acrylohydrazide hydrochloride (1-4).A 500-mL, 3 -necked, round-bottomed flask was charged with a suspension of (Z)-3- (3-(3,5-bis(trifluoromethyl)phenyl)-lH-l ,2,4-triazol-l-yl)acrylic acid (10 g, 1.0 eq.) in 1 : 1 CH2C12:AcOEt (200 mL). 2-Hydrazinopyridine (3.1 1 g) was added at -40°C. T3P (50percent in ethylacetate) (21.75 g) was added dropwise followed by DIPEA (7.36 g) and the reaction mixture was stirred for 30 min at -40 °C before being concentrated under reduced pressure (35 °C, 20 mm Hg) to afford a crude brown oil that was purified by column chromatography (the compound eluted with 1.3percent MeOH in CH2C12). Fractions containing desired compound were combined to afford 6.0 g (yield: 48percent) (Z)-3-(3-(3,5-bis-(trifluoromethyl)phenyl)-lH- 1 ,2,4-triazol- 1 -yl)-N'-(pyridin-2-yl)acrylohydrazide. 1H NMR (400MHz, DMSO-d6) δ ,10.41(s, 1H), 9.66 (s, 1H), 8.59 (s, 1H), 8.53 (s, 2H), 8.28 (s, 1H), 8.06-8.08 (d, J=5.2 Hz, 1H), 7.48-7.53 (m, 1H), 7.49-7.52 (d, J=10.4, 1H), 6.71-6.75 (m, 1H), 6.66-6.68 (d,J=8.4Hz,lH), 6.07-6.09 (d, J=10.4, 1H). LCMS for Ci8Hi2F6N60 [M+H]+ predicted: 443.33, found: 443.44 (RT 2.45 min, purity: 100percent).
Reference: [1] Patent: WO2013/19548, 2013, A1, . Location in patent: Page/Page column 57
  • 2
  • [ 1333154-10-1 ]
  • [ 1392136-43-4 ]
Reference: [1] Patent: WO2013/19548, 2013, A1,
[2] Patent: WO2013/19548, 2013, A1,
  • 3
  • [ 27126-93-8 ]
  • [ 1392136-43-4 ]
Reference: [1] Patent: WO2013/19548, 2013, A1,
[2] Patent: WO2013/19548, 2013, A1,
  • 4
  • [ 317319-15-6 ]
  • [ 1392136-43-4 ]
Reference: [1] Patent: WO2013/19548, 2013, A1,
[2] Patent: WO2013/19548, 2013, A1,
  • 5
  • [ 1333152-22-9 ]
  • [ 1392136-43-4 ]
Reference: [1] Patent: WO2013/19548, 2013, A1,
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