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[ CAS No. 1211580-84-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1211580-84-5
Chemical Structure| 1211580-84-5
Chemical Structure| 1211580-84-5
Structure of 1211580-84-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1211580-84-5 ]

CAS No. :1211580-84-5 MDL No. :MFCD13185433
Formula : C7H3BrF3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PQVPMPDGEIKZRG-UHFFFAOYSA-N
M.W : 270.00 Pubchem ID :56923646
Synonyms :

Calculated chemistry of [ 1211580-84-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.9
TPSA : 50.19 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.195 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.282 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.197 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 1211580-84-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1211580-84-5 ]

* 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 [ 1211580-84-5 ]

[ 1211580-84-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1356088-36-2 ]
  • [ 1211580-84-5 ]
  • [ 2581226-04-0 ]
YieldReaction ConditionsOperation in experiment
57% With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 25℃; for 12h; 178.3 Step 3: 5-Bromo-N-(3-(2-methoxypyridin-4-yl)-1H-indazol-5-yl)-3- (trifluoromethyl)picolinamide To a solution of 5-bromo-3-(trifluoromethyl)picolinic acid (260 mg, 962.95 umol) in pyridine (10 mL) was added EDCI (276.90 mg, 1.44 mmol) and (2-methoxypyridin-4- yl)boronic acid (347.04 mg, 1.44 mmol) and the mixture was stirred at 25 °C for 12 hrs. The mixture was concentrated and purified by flash silica gel chromatography (ISCO; 4 g SepaFlash column) using a 0-20% EtOAc/petroleum ether gradient eluent to afford the title compound (270 mg, 57%) as a yellow solid which was used without further purification. MS- ESI (m/z) calcd for C20H14BrF3N5O2 [M+H]+: 492.0/494.0. Found 492.0/494.0.
  • 2
  • [ 1356088-36-2 ]
  • [ 1211580-84-5 ]
  • [ 2581217-49-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / 12 h / 25 °C 2: zinc; 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium(0) / N,N-dimethyl acetamide / 2 h / 120 °C / Inert atmosphere
  • 3
  • [ 762262-09-9 ]
  • [ 1211580-84-5 ]
YieldReaction ConditionsOperation in experiment
187 mg With water; sodium hydroxide In tetrahydrofuran at 25℃; for 2h; 178.2 Step 2: 5-Bromo-3-(trifluoromethyl)picolinic acid To a solution of methyl 5-bromo-3-(trifluoromethyl)picolinate (200 mg, 699.19 umol) in THF (8 mL) and H2O (4 mL) was added NaOH (55.94 mg, 1.40 mmol) and the mixture was stirred at 25 °C for 2 hrs. The reaction mixture was diluted with 1M HCl to pH = 4. The aqueous layers were extracted with EtOAc (15 mL × 3). The combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure to afford the title compound (187 mg) as a white solid which was used without purification. MS-ESI (m/z) calcd for C7H4BrF3NO2 [M+H]+: 269.9/271.9. Found 269.9/271.9.
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