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[ CAS No. 23082-50-0 ] {[proInfo.proName]}

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Chemical Structure| 23082-50-0
Chemical Structure| 23082-50-0
Structure of 23082-50-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23082-50-0 ]

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Product Details of [ 23082-50-0 ]

CAS No. :23082-50-0 MDL No. :MFCD00052836
Formula : C8H6ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PNXVQYABDFYOFY-UHFFFAOYSA-N
M.W : 199.59 Pubchem ID :89996
Synonyms :

Calculated chemistry of [ 23082-50-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.47
TPSA : 62.89 ?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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.436 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.147 mg/ml ; 0.000734 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.367 mg/ml ; 0.00184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 23082-50-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23082-50-0 ]

* 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 [ 23082-50-0 ]

[ 23082-50-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23082-50-0 ]
  • [ 35272-19-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen sulfide; ammonia; EXAMPLE 6 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole Ammonia (45 g, 2,642 mmol) is bubbled into methanol at -40 C. in a steel bomb. Sulfur (30.5 g, 95.0 mmol) and 2'-chloro-5'-nitroacetophenone (19 g, 95.0 mmol) are then added. The bomb is sealed and heated at about 90 C. overnight. After cooling, the reaction mixture is removed from the bomb and concentrated in vacuo to obtain a residue. The residue is diluted with methylene chloride, passed through a plug of silica gel and concentrated in vacuo to give the title product as an orange solid (12.0 g) which is identified by NMR spectral analyses.
With hydrogen sulfide; ammonia; EXAMPLE 9 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole STR94 Ammonia (45 g, 2,642 mmol) is bubbled into methanol at -40 C. in a steel bomb. Sulfur (30.5 g, 95.0 mmol) and 2'-chloro-5'-nitroacetophenone (19 g, 95.0 mmol) are then added. The bomb is sealed and heated at about 90 C. overnight. After cooling, the reaction mixture is removed from the bomb and concentrated in vacuo to obtain a residue. The residue is diluted with methylene chloride, passed through a plug of silica gel and concentrated in vacuo to give the title product as an orange solid (12.0 g) which is identified by NMR spectral analyses.
With hydrogen sulfide; ammonia; In methanol; dichloromethane; EXAMPLE 25 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole STR94 Anhydrous ammonia (30 g) is added to methanol in a steel bomb cooled in an ice/water bath. After the addition is complete, 2-chloro-5-nitroacetophenone (12.1 g, 60.7 mmol) and sulfur (2.0 g, 62.4 mmol) are added to the reaction mixture. The bomb is sealed, heated at about 80-85 C. overnight, cooled in an ice/water bath and vented. The reaction mixture is diluted with methanol and concentrated in vacuo to obtain a yellow solid. A solution of the yellow solid in methylene chloride is passed through a dry silica gel pad and concentrated in vacuo to yield a solid which is recrystallized from a methylene chloride/hexanes solution to give the title product as a solid, mp 124-125 C.
With hydrogen sulfide; ammonia; EXAMPLE 3 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole Ammonia (45 g, 2,642 mmol) is bubbled into methanol at -40 C in a steel bomb. Sulfur (30.5 g, 95.0 mmol) and 2'-chloro-5'-nitroacetophenone (19 g, 95.0 mmol) are then added. The bomb is sealed and heated at about 90 C overnight. After cooling, the reaction mixture is removed from the bomb and concentrated in vacuoto obtain a residue. The residue is diluted with methylene chloride, passed through a plug of silica gel and concentrated in vacuoto give the title product as an orange solid (12.0 g) which is identified by NMR spectral analyses.
With hydrogen sulfide; ammonia; EXAMPLE 5 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole Ammonia (45 g, 2,642 mmol) is bubbled into methanol at -40 C. in a steel bomb. Sulfur (30.5 g, 95.0 mmol) and 2'-chloro-5'-nitroacetophenone (19 g, 95.0 mmol) are then added. The bomb is sealed and heated at about 90 C. overnight. After cooling, the reaction mixture is removed from the bomb and concentrated in vacuo to obtain a residue. The residue is diluted with methylene chloride, passed through a plug of silica gel and concentrated in vacuo to give the title product as an orange solid (12.0 g) which is identified by NMR spectral analyses.
With octasulfur; ammonia; In methanol; at -40 - 90℃;Sealed bomb; REFERENCE EXAMPLE 7 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole ammonia (45 g, 2,642 mmol) is bubbled into methanol at -40 C in a steel bomb.. sulfur (30.5 g, 95.0 mmol) and 2'-chloro-5'-nitroacetophenone (19 g, 95.0 mmol) are then added.. The bomb is sealed and heated at about 90 C overnight.. After cooling, the reaction mixture is removed from the bomb and concentrated in vacuo to obtain a residue.. The residue is diluted with methylene chloride, passed through a plug of silica gel and concentrated in vacuo to give the title product as an orange solid (12.0 g) which is identified by NMR spectral analyses. Using essentially the same procedure, the following compounds are obtained:
With hydrogen sulfide; ammonia; EXAMPLE 35 Preparation of 3-Methyl-5-nitro-1,2-benzisothiazole Ammonia (45 g, 2,642 mmol) is bubbled into methanol at -40 C. in a steel bomb. Sulfur (30.5 g, 95.0 mmol) and 2'-chloro-5'-nitroacetophenone (19 g, 95.0 mmol) are then added. The bomb is sealed and heated at about 90 C. overnight. After cooling, the reaction mixture is removed from the bomb and concentrated in vacuo to obtain a residue. The residue is diluted with methylene chloride, passed through a plug of silica gel and concentrated in vacuo to give the title product as an orange solid (12.0 g) which is identified by NMR spectral analyses.

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; ;