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[ CAS No. 1783418-59-6 ] {[proInfo.proName]}

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Chemical Structure| 1783418-59-6
Chemical Structure| 1783418-59-6
Structure of 1783418-59-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1783418-59-6 ]

CAS No. :1783418-59-6 MDL No. :MFCD28246532
Formula : C5H9ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :CHXOWBWATJMPOW-UHFFFAOYSA-N
M.W : 175.58 Pubchem ID :84717721
Synonyms :

Calculated chemistry of [ 1783418-59-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.64
TPSA : 26.02 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.06 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.9 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.38 mg/ml ; 0.0249 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 1783418-59-6 ]

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 [ 1783418-59-6 ]

* 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.

  • Downstream synthetic route of [ 1783418-59-6 ]

[ 1783418-59-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1783418-59-6 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 72h; Inert atmosphere; 29.1 Step 1 : 3,4-Diamino-N-[[1-(trifluoromethyl)cyclopropyl]methyl]benzamide A solution of 3,4-diaminobenzoic acid (150 mg, 0.99 mmol), [1- (trifluoromethyl)cyclopropyl]methanamine hydrochloride (173 mg, 0.99 mmol), EDCI (208 mg, 1.08 mmol) and DMAP (132 mg, 1.08 mmol) in DCM (10 ml_) was stirred at room temperature. DIPEA (344 mI_, 1.97 mmol) was added and the reaction mixture was stirred under an inert atmosphere for 3 days. The resulting mixture was diluted with DCM (20 ml_), washed with water (2 x 20 ml_), dried over Na2SC>4 and concentrated in vacuo. Purification of the crude material by chromatography on silica eluting with 0-100% MeOH in EtOAc afforded the title compound as a tan residue. 1 H NMR (500 MHz, DMSO-d6) d 7.96 (t, J = 6.2 Hz, 1 H), 7.02 (d, J = 2.0 Hz, 1 H), 6.95 (dd, J = 8.1 , 2.0 Hz, 1 H), 6.48 (d, J = 8.1 Hz, 1 H), 4.96 (s, 2H), 4.55 (s, 2H), 3.54 (d, J = 6.2 Hz, 2H), 0.92 - 0.81 (m, 4H).
  • 2
  • [ 1922143-52-9 ]
  • [ 1783418-59-6 ]
  • [ 2763648-18-4 ]
YieldReaction ConditionsOperation in experiment
32% With [(2-di-tert-butylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)-2-(2’-amino-1,1‘-biphenyl)] palladium(II) methanesulfonate; sodium tertiary butoxide In tert-Amyl alcohol at 110℃; for 12h; Inert atmosphere; 1 Step 1: tert-Butyl 3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-pyridyl]azetidine-1- carboxylate To a solution of tert-butyl 3-(5-bromo-2-pyridyl)azetidine-1-carboxylate (1.0 g, 3.19 mmol, 1.0 equiv; CAS RN 1922143-52-9) and [1-(trifluoromethyl)cyclopropyl]methanamine; hydrochloride (0.56 g, 3.19 mmol, 1.0 equiv; CAS RN 1783418-59-6) in tert-amyl alcohol (10 mL) under Ar was added tBuXPhos Pd G3 (0.25 g, 0.32 mmol, 0.10 equiv; CAS RN 1447963- 75-8) and sodium tert-butoxide (1.23 g, 12.77 mmol, 4.0 equiv) and the reaction mixture was heated at 110 °C for 12 h. The reaction mixture was filtered, and the crude material purified by preparative HPLC (Phenomenex Gemini 5 mm C18110 A Axia column (75 mm x 30 mm, 5 mm); 0.1 % v/v FA in water and MeCN) to give the title compound as a yellow solid (380 mg, 32 %). MS (ESI): m/z = 316.2 [M+2H-tBu]+.
32% With [(2-di-tert-butylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)-2-(2’-amino-1,1‘-biphenyl)] palladium(II) methanesulfonate; sodium tertiary butoxide In tert-Amyl alcohol at 110℃; for 12h; Inert atmosphere; 1 Step 1: tert-Butyl 3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-pyridyl]azetidine-1- carboxylate To a solution of tert-butyl 3-(5-bromo-2-pyridyl)azetidine-1-carboxylate (1.0 g, 3.19 mmol, 1.0 equiv; CAS RN 1922143-52-9) and [1-(trifluoromethyl)cyclopropyl]methanamine; hydrochloride (0.56 g, 3.19 mmol, 1.0 equiv; CAS RN 1783418-59-6) in tert-amyl alcohol (10 mL) under Ar was added tBuXPhos Pd G3 (0.25 g, 0.32 mmol, 0.10 equiv; CAS RN 1447963- 75-8) and sodium tert-butoxide (1.23 g, 12.77 mmol, 4.0 equiv) and the reaction mixture was heated at 110 °C for 12 h. The reaction mixture was filtered, and the crude material purified by preparative HPLC (Phenomenex Gemini 5 mm C18110 A Axia column (75 mm x 30 mm, 5 mm); 0.1 % v/v FA in water and MeCN) to give the title compound as a yellow solid (380 mg, 32 %). MS (ESI): m/z = 316.2 [M+2H-tBu]+.
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