Thiocyanic acid, 2-amino-6-benzothiazolyl ester

Base Information

• Chemical Name: Thiocyanic acid, 2-amino-6-benzothiazolyl ester
• CAS No.: 7170-77-6
• Deprecated CAS: 196393-88-1
• Molecular Formula: C8H5N3S2
• Molecular Weight: 207.28
• Hs Code.: 2934208090
• European Community (EC) Number: 230-524-7
• NSC Number: 327380
• UNII: XTH8LS4QYK
• DSSTox Substance ID: DTXSID1064584
• Nikkaji Number: J40.179J
• Wikidata: Q72438099
• Mol file: 7170-77-6.mol

Synonyms:7170-77-6;6-Thiocyanatobenzo[d]thiazol-2-amine;2-Amino-6-thiocyanobenzothiazole;Thiocyanic acid, 2-amino-6-benzothiazolyl ester;2-Amino-6-thiocyanatobenzothiazole;2-amino-1,3-benzothiazol-6-yl thiocyanate;(2-amino-1,3-benzothiazol-6-yl) thiocyanate;XTH8LS4QYK;2-Amino-6-benzothiazolyl thiocyanate;EINECS 230-524-7;NSC 327380;NSC-327380;2-Amino-6-thiocyanato-1,3-benzothiazole;NSC327380;UNII-XTH8LS4QYK;SCHEMBL614629;DTXSID1064584;HMS1678I17;2-amino-6-thiocyanato benzothiazole;6-thiocyanatobenzothiazol-2-ylamine;AMY14313;MFCD00043999;AKOS000297379;AT13906;2-Amino-6-thiocyanatobenzothiazole, 96%;BS-42334;FT-0636381;EN300-8157073;SR-01000370550;SR-01000370550-1;[(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrile;F0001-1839

Chemical Property of Thiocyanic acid, 2-amino-6-benzothiazolyl ester

Chemical Property:

• Vapor Pressure: 8.47E-08mmHg at 25°C
• Melting Point: 194-197 °C(lit.)
• Refractive Index: 1.778
• Boiling Point: 435.9 °C at 760 mmHg
• Flash Point: 217.4 °C
• PSA: 116.24000
• Density: 1.53g/cm³
• LogP: 3.03288
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 206.99248952
• Heavy Atom Count: 13
• Complexity: 237

Purity/Quality:

99.5% ^*data from raw suppliers

2-Amino-6-thiocyanatobenzothiazole 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=C1SC#N)SC(=N2)N
• Uses: 6-Thiocyanatobenzo[d]thiazol-2-amine is useful in the synthesis of the potent and Selective MET Kinase Inhibitor.

Technology Process of Thiocyanic acid, 2-amino-6-benzothiazolyl ester

There total 7 articles about Thiocyanic acid, 2-amino-6-benzothiazolyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

4-thiocyanatoaniline (2987-46-4) + ammonium thiocyanate (1147550-11-5) → 2-amino-6-thiocyanatobenzothiazole (7170-77-6)

Guidance literature:

With tris(2,2'-bipyridyl)ruthenium dichloride; In acetonitrile; at 20 ℃; for 18h; Irradiation;

DOI:10.1016/j.tetlet.2020.151700

Reference yield: 72.0%

4-thiocyanatoaniline (2987-46-4) + potassium thioacyanate (333-20-0) → 2-amino-6-thiocyanatobenzothiazole (7170-77-6)

Guidance literature:

With 6-methylbenzothiazol-2-ylamine; N,N,N,N,-tetramethylethylenediamine; oxygen; copper(II) bis(trifluoromethanesulfonate); In dimethyl sulfoxide; at 110 ℃; for 24h; regioselective reaction;

DOI:10.1021/acs.joc.7b01122

Reference yield: 49.0%

ammonium thiocyanate (1147550-11-5) + aniline (62-53-3) → 2-amino-6-thiocyanatobenzothiazole (7170-77-6)

Guidance literature:

With bromine; acetic acid; at 0 - 20 ℃; for 18.75h;

DOI:10.1007/s00044-015-1358-0

upstream raw materials:

ammonium thiocyanate

aniline

potassium thioacyanate

p-aminoiodobenzene

Downstream raw materials:

1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-1,3-benzothiazol-2-yl)-3-(2-morpholin-4-ylethyl)urea

2-aminobenzo[d]thiazole-6-thiol

C₂₄H₁₆N₆O₂S₄

6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-1,3-benzothiazol-2-amine

Refernces

• 1、 Jiang, Huanfeng,Yu, Wentao,Tang, Xiaodong,Li, Jianxiao,Wu, Wanqing. "Copper-Catalyzed Aerobic Oxidative Regioselective Thiocyanation of Aromatics and Heteroaromatics". . p. 9312 - 9320. Retrieved 2017/09/22.
• 2、 -. "Monoazo dyestuffs derived from benzothiazole". . . Retrieved 2008/06/13.