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[ CAS No. 1049744-89-9 ] {[proInfo.proName]}

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Chemical Structure| 1049744-89-9
Chemical Structure| 1049744-89-9
Structure of 1049744-89-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1049744-89-9 ]

CAS No. :1049744-89-9 MDL No. :MFCD04966827
Formula : C6H7ClF3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :LCEPARDLEACIDZ-UHFFFAOYSA-N
M.W : 213.59 Pubchem ID :16495384
Synonyms :

Calculated chemistry of [ 1049744-89-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.41
TPSA : 50.94 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.423 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.33 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.534 mg/ml ; 0.0025 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1049744-89-9 ]

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 [ 1049744-89-9 ]

* 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 [ 1049744-89-9 ]
  • Downstream synthetic route of [ 1049744-89-9 ]

[ 1049744-89-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 52334-81-3 ]
  • [ 1049744-89-9 ]
YieldReaction ConditionsOperation in experiment
15.4 g
Stage #1: With hydrazine In ethanol at 100℃; for 3 h;
Stage #2: With hydrogenchloride In ethanol
(1) 2-chloro-5- (trifluoromethyl) pyridine (25g), hydrazine was added to the catcher (100percent) (100) in ethanol (60), and stirring for 3 hours at 100 ° C, concentrated under reduced pressure to the reaction solution and the organic layer was separated by adding chloroform and water to the residue, dried over anhydrous sodium sulfate, evaporated to remove the solvent under reduced pressure, and 4N hydrochloric acid to the residue-by adding an ethanol solution of 5- (trifluoromethyl Romero butyl) pyridine-2-yl hydrazine hydrochloride (15.4g).
Reference: [1] Patent: KR2015/2661, 2015, A, . Location in patent: Paragraph 0327; 0328
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