3-Amino-1-benzothiophene-2-carboxylic acid

Base Information

• Chemical Name: 3-Amino-1-benzothiophene-2-carboxylic acid
• CAS No.: 40142-71-0
• Molecular Formula: C₉H₇NO₂S
• Molecular Weight: 193.226
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80371649
• Wikidata: Q82159051
• ChEMBL ID: CHEMBL3219017
• Mol file: 40142-71-0.mol

Synonyms:40142-71-0;3-amino-1-benzothiophene-2-carboxylic acid;3-Aminobenzo[b]thiophene-2-carboxylic acid;3-Amino-benzenethiophene-2-carboxylic acid;3-aminobenzothiophene-2-carboxylic Acid;Benzo[b]thiophene-2-carboxylic acid, 3-amino-;SCHEMBL1919937;CHEMBL3219017;DTXSID80371649;AWUMBCKNGJAKOM-UHFFFAOYSA-N;MFCD04035724;3-aminobenzo[b]thiophene-2-carboxylic;AKOS001770447;CCG-125305;PS-5244;3-Aminobenzo[b]thiophene-2-carboxylicacid;3-amino-benzo[b]thiophene-2-carboxylic acid;CS-0270241;FT-0714168;D96951;EN300-137706;3-amino-benzenethiophene-2-carboxylic acid, AldrichCPR

Chemical Property of 3-Amino-1-benzothiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.44E-08mmHg at 25°C
• Refractive Index: 1.78
• Boiling Point: 430.9 °C at 760 mmHg
• PKA: 4.63±0.10(Predicted)
• Flash Point: 214.4 °C
• PSA: 91.56000
• Density: 1.511 g/cm³
• LogP: 2.76290
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.01974964
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

3-Aminobenzo[b]thiophene-2-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=C(S2)C(=O)O)N

Technology Process of 3-Amino-1-benzothiophene-2-carboxylic acid

There total 7 articles about 3-Amino-1-benzothiophene-2-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:

3-Amino-benzo[b]thiophene-2-carboxylic acid methyl ester (35212-85-2) → 3-amino-benzo[b]thiophene-2-carboxylic acid (40142-71-0)

Guidance literature:

With lithium hydroxide monohydrate; In methanol; water; at 75 ℃; for 23h;

Reference yield:

ethyl 3-aminobenzothiophene-2-carboxylate (34761-09-6) → 3-amino-benzo[b]thiophene-2-carboxylic acid (40142-71-0)

Guidance literature:

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

DOI:10.1021/acs.jmedchem.6b01685

Reference yield:

(2-cyano-phenylsulfanyl)-acetic acid (98589-44-7) → 3-amino-benzo[b]thiophene-2-carboxylic acid (40142-71-0)

Guidance literature:

With sodium hydroxide; at 60 ℃;

upstream raw materials:

(2-cyano-phenylsulfanyl)-acetic acid

2-Chlorobenzonitrile

3-Amino-benzo[b]thiophene-2-carboxylic acid methyl ester

ethyl 3-aminobenzothiophene-2-carboxylate

Downstream raw materials:

2-phenyl-benzo[4,5]thieno[3,2-d][1,3]oxazin-4-one

3-hydroxybenzothiophene

3-hydroxy-benzo[b]thiophene-2-carboxylic acid

2-phenyl-3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-one