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[ CAS No. 368-72-9 ]

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 368-72-9
Chemical Structure| 368-72-9
Chemical Structure| 368-72-9
Structure of 368-72-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 368-72-9 ]

CAS No. :368-72-9 MDL No. :MFCD00007669
Formula : C6H5ClFNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :HNZYBSQZUOJCDN-UHFFFAOYSA-N
M.W :209.63 Pubchem ID :97383
Synonyms :

Calculated chemistry of [ 368-72-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.19
TPSA : 68.54 Ų

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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.375 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.152 mg/ml ; 0.000727 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.286 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 368-72-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P332+P313-P362-P405-P501 UN#:3261
Hazard Statements:H302-H315-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 368-72-9 ]

* 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 [ 368-72-9 ]

[ 368-72-9 ] Synthesis Path-Downstream   1~6

YieldReaction ConditionsOperation in experiment
3-Nitro-4-chlor-benzolsulfonylfluorid, H2/Raney-Ni/A.;
from reduction of corresponding nitro compound in Zn/HCl;
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tin
With hydrogenchloride; tin
  • 3
  • [ 619-58-9 ]
  • [ 368-72-9 ]
  • [ 1312719-46-2 ]
YieldReaction ConditionsOperation in experiment
With phosphorus trichloride In 5,5-dimethyl-1,3-cyclohexadiene for 1h; Reflux;
  • 4
  • [ 368-72-9 ]
  • [ 1312719-47-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: phosphorus trichloride / 5,5-dimethyl-1,3-cyclohexadiene / 1 h / Reflux 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; potassium carbonate / acetonitrile / 2 h / 50 °C
  • 5
  • [ 368-72-9 ]
  • [ 1312719-48-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: phosphorus trichloride / 5,5-dimethyl-1,3-cyclohexadiene / 1 h / Reflux 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; potassium carbonate / acetonitrile / 2 h / 50 °C 3: trifluoroacetic acid / dichloromethane; water / 0.5 h / 20 °C
  • 6
  • [ 368-72-9 ]
  • [ 1312719-49-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: phosphorus trichloride / 5,5-dimethyl-1,3-cyclohexadiene / 1 h / Reflux 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; potassium carbonate / acetonitrile / 2 h / 50 °C 3: trifluoroacetic acid / dichloromethane; water / 0.5 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 1 h / 20 °C
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