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[ CAS No. 773855-64-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 773855-64-4
Chemical Structure| 773855-64-4
Chemical Structure| 773855-64-4
Structure of 773855-64-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 773855-64-4 ]

CAS No. :773855-64-4 MDL No. :MFCD09800754
Formula : C7H6FIO Boiling Point : -
Linear Structure Formula :- InChI Key :FCDKZLAZICFOHU-UHFFFAOYSA-N
M.W : 252.02 Pubchem ID :26598241
Synonyms :

Calculated chemistry of [ 773855-64-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.61
TPSA : 9.23 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0907 mg/ml ; 0.00036 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.826 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0439 mg/ml ; 0.000174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.01

Safety of [ 773855-64-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 773855-64-4 ]

* 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 [ 773855-64-4 ]

[ 773855-64-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 329202-22-4 ]
  • [ 773855-64-4 ]
  • [ 866687-10-7 ]
YieldReaction ConditionsOperation in experiment
94% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 20℃; for 18h; Dissolve <strong>[773855-64-4]1-fluoro-4-iodo-2-methoxybenzene</strong>, (prepared as described in PREPARATION 47), (480 mg, 1. 9 mmol) in triethylamine (7 mL, 53 mmol) and add 3- chloro-5-ethynylpyridine, (prepared as described in PREPARATION 27), (250 mg, 1. 8 mmol) followed by bis (triphenylphosphine) palladium (II) dichloride (51 mg, 0. 07 mmol) and copper (I) iodide (28 mg, 0. 15 mmol). Stir for 18 h at room temperature, concentrate, and purify by silica gel chromatography, eluting with 3 : 1 hexanes : ethyl acetate. Further purify on silica gel, eluting with 100% dichloromethane, to give the title compound as a white solid (450 mg, 94%). 1H NMR (300 MHz, CDC13) 6 3. 93 (s, 3H), 7. 04-7. 14 (m, 3H), 7. 79-7. 81 (m, 1H), 8. 51 (d, J = 2. 3 Hz, 1H), 8. 62 (d, J = 1. 7 Hz, 1H) ; MS (APCI) : m/z = 262 [M+H] +.
  • 2
  • [ 686768-50-3 ]
  • [ 773855-64-4 ]
  • [ 866687-09-4 ]
YieldReaction ConditionsOperation in experiment
65% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 20℃; for 18h; Dissolve l-fluoro-4-iodo-2-methoxybenzene, (prepared as described in PREPARATION 47), (1. 0 g, 4. 0 mmol) in triethylamine (15 mL, 108 mmol) and add 3- ethynyl-5-methoxypyridine, (prepared as described in PREPARATION 10), (500 mg, 3. 8 mmol) followed by bis (triphenylphosphine) palladium (II) dichloride (100 mg, 0. 14 mmol) and copper (I) iodide (60 mg, 0. 32 mmol). Stir for 18 h at room temperature, concentrate and purify by silica gel chromatography, eluting with 3 : 1 hexanes : ethyl acetate. Further purify on silica gel, eluting with 9 : 1 dichloromethane : ethyl acetate, to give the title compound as a white solid (650 mg, 65%). 1HNMR (300 MHz, CDC13) 6 3. 88 (s, 3H), 3. 92 (s, 3H), 6. 98-7. 15 (m, 3H), 7. 29-7. 31 (m, 1H), 8. 27 (d, J = 2. 8 Hz, 1H), 8. 37 (d, J = 1. 5 Hz, 1H) ; MS (APCI) : m/z= 258 [M+H] +.
  • 3
  • [ 64465-53-8 ]
  • [ 773855-64-4 ]
YieldReaction ConditionsOperation in experiment
99% Dissolve 4-fluoro-3-methoxyphenylamine (5. 0 g, 35 mmol) in water (25 mL) and concentrated sulfuric acid (8 mL). Cool to less than 0 C in an ice/methanol bath and add sodium nitrite (2. 7 g, 39 mmol) dropwise in a solution in water (20 mL) and stir one h. Dissolve potassium iodide (9. 9 g, 60 mmol) in water (35 mL) and add dropwise. Warm to room temperature and stir 18 h. Extract with ethyl acetate (300 mL), wash with water (200 mL), saturated aqueous sodium thiosulfate (300 mL), and saturated aqueous sodium chloride (300 mL). Dry (sodium sulfate), filter, and concentrate to give the title compound as an orange oil (8. 8 g, 99%). H NMR (300 MHz, CDCl3) 6 3. 88 (s, 3H), 6. 77-6. 87 (m, 1H), 7. 16-7. 26 (m, 2H).
  • 4
  • [ 773855-64-4 ]
  • [ 62-53-3 ]
  • C20H17F2NO2 [ No CAS ]
  • 5
  • [ 773855-64-4 ]
  • C27H17F2NO4 [ No CAS ]
  • C26H15F2NO4 [ No CAS ]
  • 6
  • [ 773855-64-4 ]
  • C28H19F2NO4 [ No CAS ]
  • 7
  • [ 773855-64-4 ]
  • [ 71-43-2 ]
  • [ 1092656-81-9 ]
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