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Organic Building Blocks
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2-Cyano-4-fluorobenzene-1-sulfonyl chloride
Chemistry
Organic Building Blocks
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Sulfonyl Chlorides Benzene Compounds Benzene Compounds

[ CAS No. 1261674-26-3 ]

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Cat. No.: {[proInfo.prAm]}
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Accessible (Haz class 3, 4, 5 or 8), International USD 133.00
3d Animation Molecule Structure of 1261674-26-3
Chemical Structure| 1261674-26-3
Chemical Structure| 1261674-26-3
Structure of 1261674-26-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1261674-26-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1261674-26-3 ]

SDS
Alternatived Products of [ 1261674-26-3 ]

Product Details of [ 1261674-26-3 ]

CAS No. :1261674-26-3 MDL No. :MFCD18394021
Formula : C7H3ClFNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :219.62 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 1261674-26-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.2
TPSA : 66.31 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.57 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.373 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.107 mg/ml ; 0.000489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 1261674-26-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1261674-26-3 ]

* 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 [ 1261674-26-3 ]

[ 1261674-26-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 61272-77-3 ]
  • [ 1261674-26-3 ]
YieldReaction ConditionsOperation in experiment
60% Reference Example 11 [0435] Step 1 [0436] Compound vii-1 (1.0g, 7.35mmol) was dissolved in acetonitrile (25mL). To the solution was added concentrated hydrochloric acid (10mL) at room temperature. The reaction mixture was allowed to cool to 0 C, and a solution of sodium nitrite (608mg, 8.82mmol) in water (1mL) was added to the mixture. The reaction mixture was stirred for 1.5 hours at 0 C. To the reaction mixture was added acetic acid (12mL), and the resulting mixture was stirred for 10 minutes at 0 C. In addition, sodium hydrogensulfate (7.64g, 73.5mmol) was added to the mixture and the resulting mixture was stirred for 5 minutes. Copper (II) chloride (988mg, 7.35mmol) and copper (I) chloride (72.7mg, 0.735mmol) were added to the mixture at the same timing. The resulting solution was allowed to warm to room temperature gradually from 0 C and stirred for 3.5 hours. To the reaction mixture was added water, and the resulting mixture was extracted with ethyl acetate. The organic layer was washed by water and brine, and dried over anhydrous magnesium sulfate. The mixture was concentrated in vacuo, and the resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give Compound VII-1 (965mg, Yield 60%). [0437] 1H-NMR (CDCl3) delta: 8.26 (1H, dd, J = 9.0, 4.9 Hz), 7.69 (1H, dd, J = 7.5, 2.6 Hz), 7.54 (1H, ddd, J = 9.4, 6.8, 2.2 Hz). LC/MS (Condition B) RT = 1.80, [M+H]+ = 220.
Reference： [1]Patent: EP2752410,2014,A1 .Location in patent: Paragraph 0435-0437

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