CAS No.261-96-1,10H-pyrido(3,2-b)(1,4)benzothiazine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	261-96-1
Name:	10H-pyrido(3,2-b)(1,4)benzothiazine
Article Data:	15

Formula:	C₁₁H₈N₂S
Molecular Weight:	200.264
Synonyms:	1H-Pyrido[3,2-b][1,4]benzothiazine(9CI);1-Azaphenothiazine;NSC 277720;
EINECS:	205-973-7
Density:	1.293 g/cm³
Melting Point:	110.0 to 114.0 °C
Boiling Point:	402.1 °C at 760 mmHg
Flash Point:	197 °C
PSA:	50.22000
LogP:	3.42780

Synthetic route

: 95873-97-5
10-acetyl-10H-benzo[b]pyrido[2,3-e][1,4]thiazine

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; water at 70℃; for 12h; Inert atmosphere;	86%
With hydrogenchloride

: N-(2-Mercaptophenyl)-2-pyridinamin

A: 120-75-2
2-Methylbenzothiazole

B: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
With iodine In diphenylether; biphenyl at 200 - 205℃; for 2.5h;	A n/a B 45%

: 13534-89-9
2,3-dibromopyridine

: 136-95-8
2-amino-benzthiazole

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
With copper(l) iodide; 1,10-Phenanthroline; caesium carbonate In dimethyl sulfoxide at 170℃; for 24h; Inert atmosphere;	39%

: 13534-89-9
2,3-dibromopyridine

: 1444-47-9
N-(2-mercaptophenyl) acetamide

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
With 1,10-Phenanthroline; potassium tert-butylate In N,N-dimethyl-formamide at 135℃;	25%

: 6631-37-4
2-(phenylamino)pyridine

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
With iodine; sulfur at 160 - 180℃;
With iodine; sulfur at 250 - 335℃;
With sulfur
With iodine; sulfur In water at 190℃; for 0.333333h; microwave irradiation;

: 7553-56-2
iodine

: 6631-37-4
2-(phenylamino)pyridine

sulfur: sulfur

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
at 160 - 180℃;

...Expand

: 504-29-0
2-aminopyridine

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: K3PO4; X-phos / Pd2dba3 / toluene / 20 h / Heating 2: sulfur; I2 / H2O / 0.33 h / 190 °C / microwave irradiation View Scheme

: 108-86-1
bromobenzene

potassium hexacyanoferrate (II): potassium hexacyanoferrate (II)

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: K3PO4; X-phos / Pd2dba3 / toluene / 20 h / Heating 2: sulfur; I2 / H2O / 0.33 h / 190 °C / microwave irradiation View Scheme

: 92316-06-8
2-<(2-aminophenyl)thio>-3-nitropyridine

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 2: aq.-ethanolic KOH 3: aq.-ethanolic HCl View Scheme
Multi-step reaction with 2 steps 1: 20 °C 2: potassium hydroxide / acetone / Reflux View Scheme

: 91902-18-0
2-acetylaminophenyl-(3-nitro-2-pyridyl)sulfide

: 261-96-1
1-azaphenothiazine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aq.-ethanolic KOH 2: aq.-ethanolic HCl View Scheme
With potassium hydroxide In acetone Smiles Aromatic Rearrangement; Reflux;

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Specification

The 10H-Pyrido[3,2-b][1,4]benzothiazine, with the CAS registry number 261-96-1, is also known as 1-Azaphenothiazine. Its EINECS registry number is 205-973-7. This chemical's molecular formula is C₁₁H₈N₂S and molecular weight is 200.25962. What's more, both its IUPAC name and systematic name are the same which is called 10H-Pyrido[3,2-b][1,4]benzothiazine.

Physical properties about this chemical are: (1)ACD/LogP: 2.66; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.25; (6)ACD/BCF (pH 7.4): 61.64; (7)ACD/KOC (pH 5.5): 660.73; (8)ACD/KOC (pH 7.4): 664.98; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.43 Å²;(13)Index of Refraction: 1.684; (14)Molar Refractivity: 58.78 cm³; (15)Molar Volume: 154.8 cm³; (16)Polarizability: 23.3×10^-24cm³; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 197 °C; (20)Enthalpy of Vaporization: 65.32 kJ/mol; (21)Boiling Point: 402.1 °C at 760 mmHg; (22)Vapour Pressure: 1.13E-06 mmHg at 25 °C.

Preparation of 10H-Pyrido[3,2-b][1,4]benzothiazine: this chemical can be prepared by 2-Methyl-benzothiazole.

This reaction needs reagent I₂ and solvents Diphenyl ether and
Biphenyl at temperature of 200 ~ 205 °C. The reaction time is 2.5 hours. The yield is 45 %.

Uses of 10H-Pyrido[3,2-b][1,4]benzothiazine: it is used to produce other chemicals. For example, it is used to produce 10-Pyridin-2-yl-10H-benzo[b]pyrido[2,3-e][1,4]thiazine.

The reaction occurs with reagents 2-Chloro-pyridine, Potassium iodide, Potassium carbonate, Copper bronze powder. This reaction will occur at temperature of 230 ~ 250 °C for 4 days. The yield is 65 %.

You can still convert the following datas into molecular structure:
(1) SMILES: n2c1Nc3c(Sc1ccc2)cccc3
(2) InChI: InChI=1/C11H8N2S/c1-2-5-9-8(4-1)13-11-10(14-9)6-3-7-12-11/h1-7H,(H,12,13)
(3) InChIKey: UKDZROJJLPDLDO-UHFFFAOYAV