35272-19-6|3-Methyl-5-nitrobenzoisothiazole| Ambeed

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Quality Control of [ 35272-19-6 ] Purity: 98% SDS Specification

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Product Details of [ 35272-19-6 ]

CAS No. :	35272-19-6
Formula :	C₈H₆N₂O₂S
M.W :	194.21
SMILES Code :	O=[N+](C1=CC=C(SN=C2C)C2=C1)[O-]
MDL No. :	MFCD01830323
InChI Key :	UUOMNUMWKBVHNG-UHFFFAOYSA-N
Pubchem ID :	816715

Safety of [ 35272-19-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 35272-19-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	9
Fraction Csp3	0.12
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	53.41
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	86.95 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.61
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.55
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.51
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.2
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.38
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.85

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.1
Solubility	0.155 mg/ml ; 0.0008 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.02
Solubility	0.0184 mg/ml ; 0.0000948 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.74
Solubility	0.353 mg/ml ; 0.00182 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.67 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.18

Application In Synthesis of [ 35272-19-6 ]

* 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 [ 35272-19-6 ]

[ 35272-19-6 ] Synthesis Path-Downstream 1~8

1
[ 35272-19-6 ]
[ 73437-03-3 ]

References: [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 749 - 752.

2
[ 6187-89-9 ]
[ 35386-77-7 ]
[ 35272-19-6 ]

References: [1]Journal of Chemical Research, Miniprint,1980,p. 2845 - 2866.

4
[ 23082-50-0 ]
[ 35272-19-6 ]

Yield	Reaction Conditions	Operation 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.

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 3122 - 3124.
[2]Tetrahedron,2010,vol. 66,p. 2474 - 2485.
[3]Patent: US6355796,2002,B1 .
[4]Patent: US6140270,2000,A .
[5]Patent: US5484763,1996,A .
[6]Patent: EP908457,1999,A1 .
[7]Patent: US6191275,2001,B1 .
[8]Patent: EP1150962,2004,B1 .Location in patent: Page 22.
[9]Patent: US2002/28748,2002,A1 .

5
[ 35272-19-6 ]
[ 943845-25-8 ]

References: [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 749 - 752.

6
[ 35272-19-6 ]
[ 135085-92-6 ]

References: [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 749 - 752.

7
[ 35272-19-6 ]
[ 135085-95-9 ]

References: [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 749 - 752.

8
[ 35272-19-6 ]
3-Methyl-benzo[d]isothiazole-5-carbonyl chloride [ No CAS ]

References: [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 749 - 752.

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[ 35272-19-6 ]

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CAS No.: 35272-19-6

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