Benzothiazole-6-carboxylic acid

Base Information

• Chemical Name: Benzothiazole-6-carboxylic acid
• CAS No.: 3622-35-3
• Molecular Formula: C8H5NO2S
• Molecular Weight: 179.199
• Hs Code.: 29339990
• European Community (EC) Number: 629-517-5
• DSSTox Substance ID: DTXSID80345067
• Nikkaji Number: J79.826F
• Wikidata: Q72445698
• ChEMBL ID: CHEMBL1579917
• Mol file: 3622-35-3.mol

Synonyms:3622-35-3;Benzothiazole-6-carboxylic acid;1,3-Benzothiazole-6-carboxylic acid;6-Benzothiazolecarboxylic acid;benzo[d]thiazole-6-carboxylic acid;MFCD00111651;MLS001003038;SMR000372672;XLP;Enamine_005417;benzothiazole-6-carboxylic;SCHEMBL192332;cid_601670;CHEMBL1579917;CL-COB-III-274-2;BDBM47877;benzo[d]thiazole-6-carboxylicacid;DTXSID80345067;HMS1409G05;HMS2762E04;KUC111878N;BCP27985;BBL010424;STK716497;AKOS000813891;Benzothiazole-6-carboxylic acid, 96%;AB03450;AC-2614;CS-W017274;FS-1108;1,3-Benzothiazole-6-carboxylic acid #;SY006123;FT-0622733;EN300-00928;A18689;AR-009/42290059;J-518259;Z56899168;F2167-0006

Chemical Property of Benzothiazole-6-carboxylic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 245-251 °C(lit.)
• Refractive Index: 1.732
• Boiling Point: 387.668 °C at 760 mmHg
• PKA: 3.70±0.30(Predicted)
• Flash Point: 188.255 °C
• PSA: 78.43000
• Density: 1.508 g/cm³
• LogP: 1.99450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.00409958
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Benzothiazole-6-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36-26 37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(=O)O)SC=N2
• Uses: Benzothiazole-6-carboxylic acid may be used in the synthesis of N-(pyridin-4-yl)benzo[d]thiazole-6-carboxamide, which shows the potential to inhibit K1 capsule formation in uropathogenic Escherichia coli. It may also be used as an internal standard during the quantification of benzothiazoles by liquid chromatography-electrospray ionization-tandem mass spectrometry.

Technology Process of Benzothiazole-6-carboxylic acid

There total 7 articles about Benzothiazole-6-carboxylic acid 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: 94.0%

→ benzothiazole-6-carboxylic acid (3622-35-3)

Guidance literature:

Reference yield:

ethyl 4-amino-3-thiocyanatobenzoate (114224-05-4) → benzothiazole-6-carboxylic acid (3622-35-3)

Guidance literature:

Multistep reaction; (i) aq. Na₂S, (ii) aq. HCO₂H, Zn;

DOI:10.1021/jm00308a018

Reference yield:

6-methylbenzothiazole (2942-15-6) → benzothiazole-6-carboxylic acid (3622-35-3)

Guidance literature:

With potassium permanganate;

upstream raw materials:

6-methylbenzothiazole

6-cyano benzothiazole

ethyl 4-amino-3-thiocyanatobenzoate

2-amino-5-methylthiophenol

Downstream raw materials:

{2-[(benzothiazole-6-carbonyl)-amino]-ethyl}-naphthalen-2-ylmethyl-carbamic acid allyl ester

C₂₆H₃₁N₅O₇S₂

1,3-Benzothiazole

Benzo[b]thiophene

Refernces

• 1、 -. "Pyrrole derivatives". . . Retrieved 2008/06/13.