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[ CAS No. 153034-82-3 ] {[proInfo.proName]}

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Chemical Structure| 153034-82-3
Chemical Structure| 153034-82-3
Structure of 153034-82-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 153034-82-3 ]

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Product Details of [ 153034-82-3 ]

CAS No. :153034-82-3 MDL No. :MFCD03095290
Formula : C6H3FINO Boiling Point : -
Linear Structure Formula :- InChI Key :VONGIOGTLFSXDE-UHFFFAOYSA-N
M.W : 251.00 Pubchem ID :9992328
Synonyms :

Calculated chemistry of [ 153034-82-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.3
TPSA : 29.96 ?2

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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.554 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 5.84 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.155 mg/ml ; 0.000619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.77

Safety of [ 153034-82-3 ]

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 [ 153034-82-3 ]

* 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 [ 153034-82-3 ]

[ 153034-82-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 131774-72-6 ]
  • [ 153034-82-3 ]
  • [ 1356054-64-2 ]
YieldReaction ConditionsOperation in experiment
37.52% In 1-methyl-pyrrolidin-2-one; at 185.0℃; for 6.5h;Inert atmosphere; capped; To a 45 mL pressure bottle was added 2-fluoro-4-iodonicotinaldehyde (1.05 g, 4.18 mmol), <strong>[131774-72-6]3-hydrazinylbenzenesulfonamide</strong> (800 mg, 4.27 mmol), and anhydrous NMP (15 mL). The reaction mixture was flushed with argon, securely capped, and heated at 185C for 6.5h. The reaction mixture was cooled to room temperature and slowly added to a rapidly stirred solution of diethyl ether (430 mL). The resulting solid material was filtered and the pale yellow Et20 filtrate was allowed to stand for 18h at roomtemperature. The yellow crystals precipitated out and were collected by vacuum filtration to give 425mg (16.42%) of the title compound as a yellow solid as a "dot" 2 NMP complex by proton NMR. LC/MS (Condition B): ret. T = 3.2 min, (M+H)+ 400.83. XH NMR (500 MHz, DMSO-d6) δ ppm 7.56 (s, 2 H) 7.78-7.84 (m, 2 H) 7.89-7.92 (m, 1 H) 8.37-8.42 (m, 2 H) 8.57 (dt, J=4.81, 2.33 Hz, 1 H) 8.75 (s, 1 H). Second and third crops of yellow solid (300mg, 11.7%; 246mg, 9.4%) were identical to the first crop of material.
16.42% In 1-methyl-pyrrolidin-2-one; at 185.0℃; for 6.5h;Inert atmosphere; Sealed vial; Intermediate 5A: 3-(4-Iodo-lH-pyrazolo[3,4-b]pyridin-l-yl)benzenesulfonamide[00120] To a 45 mL pressure bottle was added 2-fluoro-4-iodonicotinaldehyde (1.05 g, 4.18 mmol), <strong>[131774-72-6]3-hydrazinylbenzenesulfonamide</strong> (800 mg, 4.27 mmol), and anhydrous NMP (15 mL). The reaction mixture was flushed with argon, securely capped, and heated at 185 C for 6.5h. The reaction mixture was cooled to room temperature and slowly added to a rapidly stirred solution of diethyl ether (430 mL). The resulting solid material was filtered and the pale yellow Et20 filtrate was allowed to stand for 18h at roomtemperature. The yellow crystals precipitated out and were collected by vacuum filtration to give 425mg (16.42%) of the title compound as a yellow solid as a "dot" 2 NMP complex by proton NMR. LC/MS (Condition B): ret. T = 3.2 min, (M+H)+ 400.83. XH NMR (500 MHz, DMSO-d6) δ 7.56 (s, 2 H) 7.78-7.84 (m, 2 H) 7.89-7.92 (m, 1 H) 8.37- 8.42 (m, 2 H) 8.57 (dt, J=4.81, 2.33 Hz, 1 H) 8.75 (s, 1 H). Second and third crops of yellow solid (300mg, 11.7%; 246mg, 9.4%) were identical to the first crop of material.
  • 2
  • [ 131774-72-6 ]
  • [ 153034-82-3 ]
  • [ 1356054-65-3 ]
  • 3
  • [ 153034-82-3 ]
  • [ 171366-19-1 ]
YieldReaction ConditionsOperation in experiment
[00343] (2-Fluoro-4-iodopyridin-3-yl)methanol F OH. To a solution of 2-fluoro-4- iodonicotinaldehyde (3.50 g, 13.94 mmol) in absolute EtOH (56 mL) was added sodium borohydride (0.264 g, 6.97 mmol) at room temperature. The reaction was stirred at room temperature for 1 h, followed by the slow addition of 1 M aqueous hydrochloric acid. The product was extracted with CH2CI2 (repeated four times), and the organic layers were combined, dried over sodium sulfate, filtered and concentrated to dryness. The aqueous phase was basified to pH 8-10 with 2 M aqueous sodium hydroxide and extracted with diethylether (repeated four times). Then the organic layers were combined, dried over sodium sulfate, filtered, combined with the previously obtained residue and concentrated to dryness under vacuum. The residue was used without any purification in the next step. LC/MS m/z 254[M+H]+.
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