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[ CAS No. 1737-36-6 ] {[proInfo.proName]}

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Chemical Structure| 1737-36-6
Chemical Structure| 1737-36-6
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Product Details of [ 1737-36-6 ]

CAS No. :1737-36-6 MDL No. :MFCD01631468
Formula : C8H4ClF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PPHHAZOVVZBSCM-UHFFFAOYSA-N
M.W : 224.56 Pubchem ID :2773857
Synonyms :

Calculated chemistry of [ 1737-36-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.41
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 3.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0413 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (Ali) : -4.15
Solubility : 0.0158 mg/ml ; 0.0000703 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.118 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.55

Safety of [ 1737-36-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1737-36-6 ]

* 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 [ 1737-36-6 ]
  • Downstream synthetic route of [ 1737-36-6 ]

[ 1737-36-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 445303-09-3 ]
  • [ 14660-45-8 ]
  • [ 1737-36-6 ]
YieldReaction ConditionsOperation in experiment
62% With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I) In tetrahydrofuran at 70℃; for 16 h; Inert atmosphere; Sealed tube General procedure: In a glovebox, Cu(IPr)Cl catalyst and PMC (62.8 mg, 0.55 mmol,1.1 equiv) were charged to a glass reaction tube. A solution of 3(0.50 mmol) in THF (1.5 mL) was added, the tube was sealed, taken out of the glovebox, and heated at 70 °C for 16 h. After cooling tor.t., H2O (2 mL) was added and the reaction mixture was acidified with aqueous HCl (1 M), and saturated with sodium chloride. After extraction with EtOAc (3 × 5 mL), the organic phase was dried overanhydrous sodium sulfate and concentrated under vacuo. The product was purified by silica gel column chromatography.
Reference: [1] Synthesis (Germany), 2014, vol. 46, # 14, p. 1881 - 1885
  • 2
  • [ 1735-54-2 ]
  • [ 1737-36-6 ]
Reference: [1] Patent: US2008/200535, 2008, A1, . Location in patent: Page/Page column 164
[2] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 3
  • [ 1735-54-2 ]
  • [ 1737-36-6 ]
Reference: [1] Patent: EP279698, 1990, A3,
  • 4
  • [ 1737-36-6 ]
  • [ 1206123-37-6 ]
Reference: [1] Patent: WO2011/94008, 2011, A1,
[2] Patent: WO2011/94008, 2011, A1,
[3] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 12, p. 1313 - 1317
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