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[ CAS No. 1227502-50-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 1227502-50-2
Chemical Structure| 1227502-50-2
Chemical Structure| 1227502-50-2
Structure of 1227502-50-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1227502-50-2 ]

CAS No. :1227502-50-2 MDL No. :MFCD16607521
Formula : C7H4BrClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :WPALGCBMYXXOSU-UHFFFAOYSA-N
M.W : 274.47 Pubchem ID :67345608
Synonyms :

Calculated chemistry of [ 1227502-50-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.09
TPSA : 12.89 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.65
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0664 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.351 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.78
Solubility : 0.00452 mg/ml ; 0.0000165 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.13

Safety of [ 1227502-50-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2810
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1227502-50-2 ]

* 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 [ 1227502-50-2 ]

[ 1227502-50-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 253801-04-6 ]
  • [ 1227502-50-2 ]
  • [ 1327336-43-5 ]
YieldReaction ConditionsOperation in experiment
A. 1-(3-Chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> was prepared from 2-Bromomethyl-3-chloro-5-trifluoromethyl-pyridine and <strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> following General Procedure A. 1H NMR (400 MHz, CDCl3): delta 10.07 (s, 1H), 8.64 (s, 1H), 8.30 (m, 1H), 8.24 (d, 1H), 7.98 (d, 1H), 7.96 (d, 1H), 7.56 (m, 1H), 5.93 (s, 2H). LC/MS: mass calcd. for C15H9ClF3N3O: 339.04. found 340.1 [M+H]+.
  • 2
  • [ 1227502-50-2 ]
  • 2-[Bis-(2-methoxy-ethyl)-amino]-5-[1-(3-chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-1H-indazol-5-ylmethylene]-thiazol-4-one [ No CAS ]
  • 3
  • [ 1227502-50-2 ]
  • 5-[1-(3-Chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-1H-indazol-5-ylmethylene]-2-[(2,3-dihydroxy-propyl)-methyl-amino]-thiazol-4-one [ No CAS ]
  • 4
  • [ 1227502-50-2 ]
  • 2-[Bis-(2-hydroxy-ethyl)-amino]-5-[1-(3-chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-1H-indazol-5-ylmethylene]-thiazol-4-one [ No CAS ]
  • 5
  • [ 1033463-31-8 ]
  • [ 1227502-50-2 ]
YieldReaction ConditionsOperation in experiment
89.2% With phosphorus tribromide In dichloromethane at 20℃; for 4.5h; Cooling with ice; 1 Synthesis of 3-chloro-5-trifluoromethyl-2-bromomethylpyridine A three-neck reaction flask equipped with a motor and a dropping funnel was charged with 21.1 g (0.1 mol) of 3-chloro-5-trifluoromethyl-2-Pyridine methanol and 70 mL of methylene chloride. 54.1 g (0.2 mol) of phosphorus tribromide was added dropwise with stirring in an ice bath and the temperature was raised to room temperature for 4.5 h. After the reaction of the starting material was completed, the mixture was slowly poured into 300 mL of saturated sodium bicarbonate solution , The mixture was extracted with 80 mL of ethyl acetate four times, the combined organic layer was washed twice with 200 mL of saturated brine, dried over anhydrous sodium sulfate, the solvent was removed to remove ethyl acetate, the intermediate 3-chloro-5- Trifluoromethyl-2-bromomethylpyridine 24.5 g, content 96.3%, yield 89.2%.
  • 6
  • [ 1227502-50-2 ]
  • [3-chloro-5-(trifluoromethyl)-pyridin-2-yl]methanamine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.3% Stage #1: 3-chloro-5-trifluoromethyl-2-bromomethylpyridine With hexamethylenetetramine In chloroform for 4h; Reflux; Stage #2: With hydrogenchloride In ethanol; water for 3h; Reflux; 1 Synthesis of 2-aminomethyl-3-chloro-5-trifluoromethylpyridine hydrochloride A reaction flask was charged with 20.0 g (0.072 mol) of 3-chloro-5-trifluoromethyl-2-bromomethylpyridine and 80 mL of trichloromethylHexane, 20.2 g (0.144 mol) of hexamethylenetetramine was added under stirring and the mixture was refluxed for 4.0 h. After cooling, the solid was precipitated and pumpedFiltered, placed in another reaction flask, was added 80 mL of anhydrous ethanol and 70.08g 37.5% concentrated hydrochloric acid, the reaction was refluxed 3.0 h, cooled,A solid precipitated and suction filtered to give a pale yellow solid 16.6 g, 2-aminomethyl-3-chloro-5-trifluoromethylpyridine hydrochloride, content97.3%, yield 93.3%.
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