Benzothiazole-5-carboxylic acid

Base Information

• Chemical Name: Benzothiazole-5-carboxylic acid
• CAS No.: 68867-17-4
• Molecular Formula: C8H5NO2S
• Molecular Weight: 179.199
• Hs Code.: 2934999090
• European Community (EC) Number: 640-929-4
• DSSTox Substance ID: DTXSID20370737
• Nikkaji Number: J2.218.556J
• Wikidata: Q72445693
• ChEMBL ID: CHEMBL3596391
• Mol file: 68867-17-4.mol

Synonyms:Benzothiazole-5-carboxylic acid;68867-17-4;1,3-benzothiazole-5-carboxylic acid;benzo[d]thiazole-5-carboxylic acid;5-BENZOTHIAZOLECARBOXYLIC ACID;MFCD06796380;Benzothiazole-5-carboxylicacid;5-Carboxy-1,3-benzothiazole;SCHEMBL261022;1,3-Benzothiazole-5-carboxylic;benzothiazol-5-ylcarboxylic acid;CHEMBL3596391;benzo[d]thiazole-5-carboxylicacid;DTXSID20370737;CS-D0851;AKOS006337760;AB29416;FS-2678;AC-28406;SY027147;benzothiazole-5-carboxylic acid, AldrichCPR;A9143;AM20050491;FT-0647498;EN300-123358;J-519735;F2191-0008;Z1203159514

Chemical Property of Benzothiazole-5-carboxylic acid

Chemical Property:

• Appearance/Colour: light yellow crystal powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 261-262 °C(Solv: water (7732-18-5))
• Refractive Index: 1.732
• Boiling Point: 387.668 °C at 760 mmHg
• PKA: 3.57±0.30(Predicted)
• Flash Point: 188.255 °C
• PSA: 78.43000
• Density: 1.509 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

Benzothiazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(=O)O)N=CS2

Technology Process of Benzothiazole-5-carboxylic acid

There total 8 articles about Benzothiazole-5-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: 98.0%

methyl 1,3-benzothiazole-5-carboxylate (478169-65-2) → 1,3-benzothiazole-5-carboxylic acid (68867-17-4)

Guidance literature:

With sodium hydroxide; In methanol; at 65 ℃; for 0.5h;

DOI:10.1016/j.bmc.2006.09.019

Reference yield: 94.0%

ethyl benzo[d]thiazole-5-carboxylate (103261-70-7) → 1,3-benzothiazole-5-carboxylic acid (68867-17-4)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 18h;

Reference yield:

sodium sulphide nonohydrate + 4-chloro-3-nitrobenzoate (96-99-1) → 1,3-benzothiazole-5-carboxylic acid (68867-17-4)

Guidance literature:

With sodium hydroxide; zinc; In formic acid; water;

upstream raw materials:

5-methylbenzo[d]thiazole

methyl 1,3-benzothiazole-5-carboxylate

methyl 3-nitro-4-chlorobenzoate

methyl 4-[[4-(methoxycarbonyl)-2-nitrophenyl]disulfanyl]-3-nitrobenzoate

Downstream raw materials:

5-(chloromethyl)benzo[d]thiazole

1,3-benzothiazole-5-carbaldehyde

benzo[d]thiazol-5-ylmethanol

methyl 1,3-benzothiazole-5-carboxylate

Refernces

• 1、 -. "INDAZOLES, BENZOTHIAZOLES, BENZOISOTHIAZOLES, BENZISOXAZOLES, AND PREPARATION AND USES THEREOF". Page/Page column 70-71. . Retrieved 2010/02/14.
• 2、 -. "Aminopiperidine quinolines and their azaisosteric analogues with antibacterical activity". . . Retrieved 2008/06/13.