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[ CAS No. 372-16-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 372-16-7
Chemical Structure| 372-16-7
Chemical Structure| 372-16-7
Structure of 372-16-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 372-16-7 ]

CAS No. :372-16-7 MDL No. :MFCD00040926
Formula : C7H6F3NS Boiling Point : -
Linear Structure Formula :- InChI Key :OHHHTUXVBNGOGI-UHFFFAOYSA-N
M.W : 193.19 Pubchem ID :123054
Synonyms :

Calculated chemistry of [ 372-16-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.76
TPSA : 51.32 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.14 mg/ml ; 0.000723 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0385 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.177 mg/ml ; 0.000916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 372-16-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 372-16-7 ]

* 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 [ 372-16-7 ]
  • Downstream synthetic route of [ 372-16-7 ]

[ 372-16-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 403-66-7 ]
  • [ 372-16-7 ]
YieldReaction ConditionsOperation in experiment
98% at 20℃; for 8 h; To a solution of 4-nitrophenyl trifluoromethylsulfide (6) (33.5 g, 0.15 mol) in ethanol (400 mL) was added palladium on carbon (10 percentPd/C, 3.5 g). The mixture was hydrogenated under 40 atmospheric pressure at room temperature for 8 h. After completionof the reaction, the reaction mixture was filtered through celite and thoroughly washed with ethanol. The filtrate was evaporated and the residue washed with water to give 28.4 g in a98 percent yield of 4-aminophenyl trifluoromethylsulfide (7) as a brown liquid. b.p.: 110-112 °C/1.70 KPa (lit. [14]; b.p.:113 °C/1.73 KPa). 1H NMR (300 MHz, CDCl3), δ = 7.62 (d,J= 8.30, 2H), 7.42 (dd, J = 8.30, J = 1.90, 2H); 3.84 (s, 2H,NH2).19F NMR (220 MHz, CDCl3): δ: 44.5 (s, 3F, SCF3). 13CNMR (75 MHz, CDCl3): δ 149.1, 138.2, 126.7, 115.3, 111.3.
Reference: [1] Journal of Fluorine Chemistry, 2007, vol. 128, # 6, p. 636 - 640
[2] Asian Journal of Chemistry, 2017, vol. 29, # 1, p. 91 - 93
[3] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 2216,2219; engl. Ausg. S. 2273, 2276
[4] Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 1967, vol. 23, p. 1351 - 1372
  • 2
  • [ 2926-29-6 ]
  • [ 1193-02-8 ]
  • [ 372-16-7 ]
Reference: [1] Catalysis Science and Technology, 2016, vol. 6, # 2, p. 417 - 421
  • 3
  • [ 1045821-71-3 ]
  • [ 372-16-7 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 27, p. 3837 - 3843
  • 4
  • [ 2314-97-8 ]
  • [ 1193-02-8 ]
  • [ 372-16-7 ]
Reference: [1] Patent: US4897415, 1990, A,
[2] Chemical Science, 2014, vol. 5, # 12, p. 4768 - 4773
  • 5
  • [ 1314-15-4 ]
  • [ 403-66-7 ]
  • [ 372-16-7 ]
Reference: [1] Patent: US4243819, 1981, A,
  • 6
  • [ 701-57-5 ]
  • [ 372-16-7 ]
Reference: [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 2216,2219; engl. Ausg. S. 2273, 2276
[2] Asian Journal of Chemistry, 2017, vol. 29, # 1, p. 91 - 93
  • 7
  • [ 100-32-3 ]
  • [ 372-16-7 ]
Reference: [1] Journal of Fluorine Chemistry, 2007, vol. 128, # 6, p. 636 - 640
  • 8
  • [ 586-78-7 ]
  • [ 372-16-7 ]
Reference: [1] Asian Journal of Chemistry, 2017, vol. 29, # 1, p. 91 - 93
  • 9
  • [ 713-66-6 ]
  • [ 372-16-7 ]
Reference: [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 2216,2219; engl. Ausg. S. 2273, 2276
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