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[ CAS No. 16499-63-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16499-63-1
Chemical Structure| 16499-63-1
Chemical Structure| 16499-63-1
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Product Details of [ 16499-63-1 ]

CAS No. :16499-63-1 MDL No. :MFCD09954868
Formula : C9H4ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SUEYSWZUHIYBDP-UHFFFAOYSA-N
M.W : 232.59 Pubchem ID :34176186
Synonyms :

Calculated chemistry of [ 16499-63-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.55
TPSA : 25.78 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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0332 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.057 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00338 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 16499-63-1 ]

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 [ 16499-63-1 ]

* 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 [ 16499-63-1 ]

[ 16499-63-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 436-73-7 ]
  • [ 16499-63-1 ]
YieldReaction ConditionsOperation in experiment
91.38% at 0℃; for 2 h; Reflux Triethyl amine (29.3 ml, 210 mmol) was added to a mixture of intermediate 14-b (8.00 g,37.4 mmol) in phosphorus oxychloride (331 g, 2.16 mol) at 0°C. The mixture was refluxed for 2 hours. The solvent was evaporated under vacuum. The residue was dissolved in ethyl acetate (200 ml) and the mixture was added to ice (200 g). The separated organic layer was washed successively with water (1 x 100 ml), 10percent sodium bicarbonate aqueous solution (2x 100 ml), water (1 xlOO ml) and brine (1 x 100 ml). The separated organic layer was dried over sodium sulfate, filtered and concentrated under vacuum. The residue was purified by column chromatography over silica gel (eluent: petroleum ether/ethyl acetate 1/0 to 1 / 1) to give intermediate 14 (7.97 g, 91.38percent).1H NMR (400 MHz, CDC13) ö ppm 7.89 - 8.06 (m, 1 H) 8.22 (d, J=7.50 Hz, 1 H) 8.31 (d,J=8.38 Hz, 1 H) 9.11 (s, 1 H)
91.38% at 0℃; for 2 h; Reflux Triethyl amine (29.3 ml, 210 mmol) was added to a mixture of intermediate 77-b(8.00 g, 37.4 mmol) in phosphorus oxychloride (331 g, 2.16 mol) at 0°C. The mixturewas refluxed for 2 hours. The solvent was evaporated under vacuum. The residue wasdissolved in ethyl acetate (200 ml) and the mixture was added to ice (200 g). Theseparated organic layer was washed successively with water (1 x 100 ml), 10percent sodium bicarbonate aqueous solution (2 x 100 ml), water (1 xlOO ml) and brine (1 x 100 ml). The separated organic layer was dried over sodium sulfate, filtered and concentrated under vacuum. The residue was purified by column chromatography over silica gel(eluent: petroleum ether/ethyl acetate 1/0 to 1/1) to give intermediate 77 (7.97 g,91.38percent).1H NMR (400 MHz, CDC13) ö ppm 7.89 - 8.06 (m, 1 H) 8.22 (d, J=7.50 Hz, 1 H) 8.31 (d, J=8.38 Hz, 1 H) 9.11 (s, 1 H)
Reference: [1] Patent: WO2016/91791, 2016, A1, . Location in patent: Page/Page column 26; 27
[2] Patent: WO2016/91774, 2016, A1, . Location in patent: Page/Page column 84
  • 2
  • [ 314-46-5 ]
  • [ 16499-63-1 ]
Reference: [1] Patent: WO2016/91791, 2016, A1,
[2] Patent: WO2016/91774, 2016, A1,
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