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[ CAS No. 1201187-18-9 ] {[proInfo.proName]}

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Chemical Structure| 1201187-18-9
Chemical Structure| 1201187-18-9
Structure of 1201187-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1201187-18-9 ]

CAS No. :1201187-18-9 MDL No. :MFCD15528775
Formula : C7H2ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MXQLUANSPBCUGU-UHFFFAOYSA-N
M.W : 206.55 Pubchem ID :58009884
Synonyms :

Calculated chemistry of [ 1201187-18-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.96
TPSA : 36.68 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.248 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.304 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0495 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1201187-18-9 ]

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 [ 1201187-18-9 ]

* 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 [ 1201187-18-9 ]
  • Downstream synthetic route of [ 1201187-18-9 ]

[ 1201187-18-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 287922-66-1 ]
  • [ 896447-72-6 ]
  • [ 1201187-18-9 ]
YieldReaction ConditionsOperation in experiment
38% at 110℃; for 5 h; Intermediate 6; 2-chloro-4-(trifluoromethyl)nicotinonitrile; A mixture of 4-(trifluoromethyl)nicotinonitrile 1-oxide (10.5 g, 55.8 mmol) and POCl3 (51 mL, 558 mmol) was heated at 110 °C for 5 hours. After evaporation of excess POCl3, the residue was taken up in dichloromethane and washed successively with 5percent K2CO3 and water. The organic phase was then dried over Na2SO4, filtered and concentrated to give a mixture of the title compound and 6-chloro-4-(trifluoromethyl)nicotinonitrile. 1H NMR analysis of the crude material showed that the title compound was the major isomer (7:3 2- EPO <DP n="38"/>chloro:6-chloro). The isomers were separated by flash chromatography. The 6-chloro isomer was eluted first with 9:1 hexanes:Et3N. Eluting with dichloromethane gave the title compound as an orange oil (4.50 g, 38percent).
Reference: [1] Patent: WO2006/68618, 2006, A1, . Location in patent: Page/Page column 36-37
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