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[ CAS No. 38980-96-0 ] {[proInfo.proName]}

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Chemical Structure| 38980-96-0
Chemical Structure| 38980-96-0
Structure of 38980-96-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38980-96-0 ]

CAS No. :38980-96-0 MDL No. :MFCD04114431
Formula : C8H8ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DKIFMADLURULQV-UHFFFAOYSA-N
M.W : 224.61 Pubchem ID :12535791
Synonyms :

Calculated chemistry of [ 38980-96-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.67
TPSA : 49.87 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 3.94
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.198 mg/ml ; 0.00088 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.113 mg/ml ; 0.000505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.215 mg/ml ; 0.000955 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 38980-96-0 ]

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 [ 38980-96-0 ]

* 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 [ 38980-96-0 ]
  • Downstream synthetic route of [ 38980-96-0 ]

[ 38980-96-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 455-18-5 ]
  • [ 38980-96-0 ]
YieldReaction ConditionsOperation in experiment
72% With ammonium chloride; sodium methylate In methanol; diethyl ether 4-(Trifluoromethyl)benzamidine Hydrochloride
A solution of 4-(trifluoromethyl)benzonitrile (Avocado 14514, 15 g) in anhydrous methanol (90 ml) was treated with sodium methoxide (0.50 g) and the resulting solution stirred for 4 d at ambient temperature.
After this time, ammonium chloride (4.7 g) was added and the mixture stirred for a further day.
The mixture was subsequently evaporated and the residual white solid triturated in diethyl ether, filtered and dried to afford of 4-(trifluoromethyl)benzamidine hydrochloride as a white solid (14.2 g, 72percent).
Mass spectrum 188 [M]+.
Reference: [1] Patent: US2003/69276, 2003, A1,
[2] Journal of the American Chemical Society, 1985, vol. 107, # 9, p. 2743 - 2748
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
[4] Patent: US6121202, 2000, A,
[5] Patent: US2012/165343, 2012, A1, . Location in patent: Page/Page column 55
[6] Tetrahedron Letters, 2018, vol. 59, # 4, p. 361 - 364
  • 2
  • [ 22179-86-8 ]
  • [ 38980-96-0 ]
Reference: [1] Synthetic Communications, 2011, vol. 41, # 15, p. 2195 - 2199
  • 3
  • [ 56108-08-8 ]
  • [ 38980-96-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
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