1,3-Benzothiazol-5-amine

Base Information

• Chemical Name: 1,3-Benzothiazol-5-amine
• CAS No.: 1123-93-9
• Molecular Formula: C7H6N2S
• Molecular Weight: 150.204
• Hs Code.: 2934999090
• European Community (EC) Number: 214-381-8
• NSC Number: 170655
• DSSTox Substance ID: DTXSID00149988
• Nikkaji Number: J80.172K
• Wikidata: Q72445649
• Mol file: 1123-93-9.mol

Synonyms:1,3-benzothiazol-5-amine;1123-93-9;5-Benzothiazolamine;Benzothiazol-5-ylamine;benzo[d]thiazol-5-amine;Benzothiazol-5-amine;5-AMINOBENZOTHIAZOLE;5-AMINO-1,3-BENZOTHIAZOL;EINECS 214-381-8;MFCD04115282;NSC170655;5-Amino-benzothiazole;5-aminobenzo-thiazole;1,3-benzothiazol-5-ylamine;SCHEMBL115598;5-benzothiazolamine, AldrichCPR;DTXSID00149988;BCP29822;AKOS000302989;AB19860;AM84341;AS-5509;CS-W007552;NSC 170655;NSC-170655;BP-11254;SY036170;BB 0255287;FT-0681749;EN300-42151;A802566;1,3-Benzothiazol-5-amine;J-503869;F2173-0006;Z425486860

Chemical Property of 1,3-Benzothiazol-5-amine

Chemical Property:

• Appearance/Colour: off-white solid.
• Melting Point: 55 °C
• Boiling Point: 323.07 °C at 760 mmHg
• PKA: 2.44±0.10(Predicted)
• Flash Point: 149.188 °C
• PSA: 67.15000
• Density: 1.384 g/cm³
• LogP: 2.45970
• Storage Temp.: 2-8°C(protect from light)
• Water Solubility.: Sparingly soluble in water.(0.26 g/L) (25°C),
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.02516937
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

98% ^*data from raw suppliers

1,3-Benzothiazol-5-amine ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1N)N=CS2
• Uses: It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.

Technology Process of 1,3-Benzothiazol-5-amine

There total 11 articles about 1,3-Benzothiazol-5-amine 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: 82.0%

5-nitrobenzothiazole (2942-07-6) → 5-aminobenzothiazole (1123-93-9)

Guidance literature:

With iron; ammonium chloride; In ethanol; water; Reflux;

DOI:10.1021/acs.jmedchem.6b01163

Reference yield: 82.0%

→ 5-aminobenzothiazole (1123-93-9)

Guidance literature:

With iron; ammonium chloride; In ethanol; water; for 2h; Reflux;

Reference yield:

tin(II)chloride dihydrate + 5-nitrobenzothiazole (2942-07-6) → 5-aminobenzothiazole (1123-93-9)

Guidance literature:

With sodium hydroxide; In isopropyl alcohol;

upstream raw materials:

5-nitrobenzothiazole

5-nitrobenzo[d]thiazole-2(3H)-thione

1-chloro-2,4-dinitro-benzene

N-(2-bromo-5-nitrophenyl)formamide

Downstream raw materials:

5-acetoxy-benzothiazole

5-p-dimethylaminophenylazobenzthiazole

N-(benzo[d]thiazol-5-yl)acetamide

5-bromo-benzthiazole

Refernces

• 1、 Komuraiah, Buduma,Ren, Yichang,Xue, Mingming,Cheng, Binbin,Liu, Jin,Liu, Yao,Chen, Jianjun. "Design, synthesis and biological evaluation of benz-fused five-membered heterocyclic compounds as tubulin polymerization inhibitors with anticancer activities". . p. 1109 - 1116. Retrieved 2021/03/16.
• 2、 -. "ACTIVATORS OF THE RETINOIC ACID INDUCIBLE GENE "RIG-I' PATHWAY AND METHODS OF USE THEREOF". Page/Page column 58. . Retrieved 2020/03/05.