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[ CAS No. 131774-72-6 ] {[proInfo.proName]}

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Chemical Structure| 131774-72-6
Chemical Structure| 131774-72-6
Structure of 131774-72-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131774-72-6 ]

CAS No. :131774-72-6 MDL No. :MFCD08460232
Formula : C6H9N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :QWQDXEPJHSJIQN-UHFFFAOYSA-N
M.W : 187.22 Pubchem ID :14837215
Synonyms :

Calculated chemistry of [ 131774-72-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 44.64
TPSA : 106.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.42
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : -1.48
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 21.1 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 9.12 mg/ml ; 0.0487 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 4.11 mg/ml ; 0.022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 131774-72-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H315-H319-H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 131774-72-6 ]

* 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 [ 131774-72-6 ]

[ 131774-72-6 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1118-61-2 ]
  • [ 131774-72-6 ]
  • [ 103040-10-4 ]
  • 2
  • [ 131774-72-6 ]
  • [ 141-97-9 ]
  • 3-(3-sulfamoyl-phenylhydrazono)-butyric acid ethyl ester [ No CAS ]
  • 3
  • [ 131774-72-6 ]
  • [ 2051-10-7 ]
  • [ 15939-93-2 ]
  • 5
  • 3-amino-benzene-sulfonic acid-(1)-amide [ No CAS ]
  • [ 131774-72-6 ]
  • 6
  • [ 131774-72-6 ]
  • {4,4'-bis-[5-amino-3-methyl-1-(3-sulfamoyl-phenyl)-1<i>H</i>-pyrazol-4-ylazo]-biphenyl-3,3'-diyldioxy}-di-acetic acid [ No CAS ]
  • 7
  • [ 131774-72-6 ]
  • [ 1356053-56-9 ]
  • 8
  • [ 131774-72-6 ]
  • [ 1356054-65-3 ]
  • 9
  • [ 131774-72-6 ]
  • [ 153034-82-3 ]
  • [ 1356054-64-2 ]
YieldReaction ConditionsOperation in experiment
37.52% In 1-methyl-pyrrolidin-2-one; at 185℃; for 6.5h;Inert atmosphere; capped; To a 45 mL pressure bottle was added <strong>[153034-82-3]2-fluoro-4-iodonicotinaldehyde</strong> (1.05 g, 4.18 mmol), 3-hydrazinylbenzenesulfonamide (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) delta 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℃; 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 <strong>[153034-82-3]2-fluoro-4-iodonicotinaldehyde</strong> (1.05 g, 4.18 mmol), 3-hydrazinylbenzenesulfonamide (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) delta 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.
  • 10
  • [ 131774-72-6 ]
  • [ 153034-82-3 ]
  • [ 1356054-65-3 ]
  • 11
  • [ 131774-72-6 ]
  • 3-(4-benzoyl-2-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide [ No CAS ]
  • 12
  • [ 131774-72-6 ]
  • C12H15N3O3S [ No CAS ]
  • 13
  • [ 131774-72-6 ]
  • [ 141-97-9 ]
  • [ 89-29-2 ]
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