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[ CAS No. 1214326-89-2 ] {[proInfo.proName]}

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Chemical Structure| 1214326-89-2
Chemical Structure| 1214326-89-2
Structure of 1214326-89-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1214326-89-2 ]

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Product Details of [ 1214326-89-2 ]

CAS No. :1214326-89-2 MDL No. :MFCD13185327
Formula : C5H4BrFN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AANCKJPIOOGVPS-UHFFFAOYSA-N
M.W : 191.00 Pubchem ID :53485488
Synonyms :

Calculated chemistry of [ 1214326-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.3
TPSA : 38.91 ?2

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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.44 mg/ml ; 0.00755 mol/l
Class : Soluble
Log S (Ali) : -1.36
Solubility : 8.25 mg/ml ; 0.0432 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.303 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1214326-89-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1214326-89-2 ]

* 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 [ 1214326-89-2 ]

[ 1214326-89-2 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 1214326-89-2 ]
  • [ 79455-63-3 ]
  • [ 1365993-01-6 ]
YieldReaction ConditionsOperation in experiment
49% To a solution of 3-bromo-5- fluoro-pyridin-4-amine (20.0 mmol, 3.82 g) in DMF (40 niL) was added NaH (40.0 mmol, 1.6 g).The mixture was stirred at room temperature for 30 min, then cooled to 0 C. A soluntion of 2-chloro-6-fluoro-benzoyl chloride (30.0 mmol, 5.79 g) in DCM (10 niL) was then added dropwise. The reaction mixture was stirred at room temperature for 16 hours. The reaction was then quenched with ice water, extracted with EtOAc. The combined organics were dried (Na2S04), filtered and concentrated.The resultant oil was dissolved in MeOH (40 mL) and THF (40 mL). 2N NaOH (30 mL) was added. The mixture was stirredat room temperature for 16 hours. The volatile solvents were then removed under reduced pressure. Water (100 mL) was added. The aqueous layer was saturated with NaCl, extracted with CHCL/zPrOH (3/1). The combined organics were dried (Na2S04), filtered and concentrated. The crude product was purified by silica gel chromatography (0-8% EtOAc/DCM) to give the title compound as an off- white solid (3.4 g, 49% yield). ? NMR (400 MHz, DMSO) delta 11.07 (s, IH), 8.74 (s, IH), 8.71 (s, IH), 7.59 (dd, J= 14.8, 7.8 Hz, IH), 7.47 (d, J= 8.1 Hz, IH), 7.40 (t, J= 8.6 Hz, IH). LCMS (ESI) m z 348.9 [M+H+].
  • 2
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  • [ 1365990-82-4 ]
  • 3
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  • [ 1365993-02-7 ]
  • 4
  • [ 1214326-89-2 ]
  • [ 1365993-31-2 ]
  • 5
  • [ 1214326-89-2 ]
  • [ 1365993-03-8 ]
  • 6
  • [ 1214326-89-2 ]
  • [ 1365993-04-9 ]
  • 7
  • [ 1214326-89-2 ]
  • [ 1365990-83-5 ]
  • 8
  • [ 1214326-89-2 ]
  • [ 1365990-84-6 ]
  • 9
  • [ 1214326-89-2 ]
  • [ 1365990-85-7 ]
  • 10
  • [ 1214326-89-2 ]
  • [ 1365993-05-0 ]
  • 11
  • [ 1214326-89-2 ]
  • [ 140-89-6 ]
  • 7-bromo-1H-thiazolo[5,4-c]pyridine-2-thione [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% In 1-methyl-pyrrolidin-2-one; at 170℃; for 0.75h;Microwave irradiation; A mixture of 4-bromo-2-fluoro-pyridin- 3-amine (2.29 g, 12.0 mmol) and potassium ethoxymethanedithioate (3.85 g, 24.0 mmol) in NMP (12 mL) was heated in a microwave at 170 C for 45 min when the reaction mixture turned dark red. The reaction mixture was cooled to 23 C, poured into AcOH and water (10% v/v, 200 mL). The resulting precipitate was collected by filtration to give the title compound (2.94 g, 99% yield) as yellow solid. 1H NMR (400 MHz, DMSO-d6) delta 8.72 (s, 1H), 8.60 (s, 1H). LCMS m/z: 249 [M+H+].
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