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Product Details of [ 107504-08-5 ]

CAS No. :107504-08-5 MDL No. :MFCD04114196
Formula : C6H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTKFIIQGMVKDNZ-UHFFFAOYSA-N
M.W : 141.10 Pubchem ID :2762876
Synonyms :

Calculated chemistry of [ 107504-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 50.19 Ų

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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.6
Solubility : 3.52 mg/ml ; 0.0249 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.06 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.15 mg/ml ; 0.0223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 107504-08-5 ]

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 [ 107504-08-5 ]

* 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.

  • Upstream synthesis route of [ 107504-08-5 ]
  • Downstream synthetic route of [ 107504-08-5 ]

[ 107504-08-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 107504-08-5 ]
  • [ 802325-29-7 ]
YieldReaction ConditionsOperation in experiment
52% With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 12 h; Inert atmosphere A mixture of 14 (500 mg, 4 mmol) and LiAIH4(202 mg, 5 mmol) in THF (10 mL) was degassed and purged with N2for 3 times, and then the mixture was stirred at 0 °C for 12 h under N2atmosphere. The reaction mixture was quenched by saturated sodium potassium tartrate (0.8 mL) at 15 °C, and then filtered. The mixture was diluted with H20 (5 mL) and extracted with EtOAc (5 mL x 3). The combined organic layer was washed with brine (5 mL x 2), dried over Na2S04, filtered and concentrated under reduced pressure to give 15 (236 mg, 52percent) as a yellow solid.1H NMR (400 MHz, DMSO-d6) 8.43 (d, J - 2.8 Hz, 1 H), 7.45-7.41 (m, 1 H), 7.31-7.27 (m, 1 H), 4.76 (s, 2H). A mixture of 15 (1 g, 8 mmol), DCC (3 g, 16 mmol), DMAP (96 mg, 786 umol) and A/-BOC-(S)-valine (2 g, 9 mmol) in DCM (5 mL) was degassed and purged with N2for 3 times, and then the mixture was stirred at 25 "C for 12 h under N2atmosphere. The reaction mixture was filtered and concentrated under reduced pressure. The residue was purified by column chromatography (Si02, PE/EtOAc = 5:1) to give 16 (1 .3 g, 51 percent) as a yellow liquid.1H N R (400 MHz, DMSO-de) 8.55 (s, 1 H), 7.71-7.83 (m, 1 H), 7.54-7.51 (m, 1 H), 7.25 (d, J = 8.0 Hz, 1 H), 5.22-5.13 (m, 2H), 3.91 (t, J = 7.2 Hz, 1 H), 2.06-2.02 (m, 1 H), 1.38 (s, 9H), 0.87 (d, J - 6.4 Hz, 6H).
Reference: [1] Patent: WO2017/195069, 2017, A1, . Location in patent: Page/Page column 61
  • 2
  • [ 107504-08-5 ]
  • [ 1254073-41-0 ]
Reference: [1] Patent: EP2511265, 2012, A1,
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