N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

Base Information

• Chemical Name: N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
• CAS No.: 312747-21-0
• Molecular Formula: C14H15N3O3S
• Molecular Weight: 305.35200
• European Community (EC) Number: 808-920-1
• DSSTox Substance ID: DTXSID00353402
• Wikidata: Q82130986
• Mol file: 312747-21-0.mol

Synonyms:312747-21-0;HUP30;N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide;N-(6-nitrobenzo[d]thiazol-2-yl)cyclohexanecarboxamide;N-(6-Nitrobenzo[d]thiazol-2-yl) cyclohexane carboxaMide;Cyclohexanecarboxamide, N-(6-nitro-2-benzothiazolyl)-;Oprea1_141989;Oprea1_220328;F0327-0054;DTXSID00353402;STK128597;AKOS000634968;HUP30, >=98% (HPLC);NCGC00402245-03;AS-16424;UPCMLD0ENAT0503-5507:001;HY-129088;CS-0103556;EU-0000444;F14235;A900375;SR-01000391690;SR-01000391690-1;Z26718909;N-(6-nitrobenzo[d]thiazol-2-yl) cyclohexanecarboxamide;N-(6-Nitro-2-benzothiazolyl)-cyclohexanecarboxamide;N-(6-Nitrobenzothiazol-2-yl)cyclohexanecarboxamide

Chemical Property of N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

Chemical Property:

• PSA: 119.54000
• LogP: 4.89600
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble20mg/mL, clear
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 305.08341252
• Heavy Atom Count: 21
• Complexity: 409

Purity/Quality:

97% ^*data from raw suppliers

HUP30 ≥98% (HPLC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

Technology Process of N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

There total 1 articles about N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide 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: 69.0%

2-amino-6-nitrobenzothiazole (6285-57-0) + cyclohexanylcarbonyl chloride (2719-27-9) → N-(6-nitrobenzo[d]thiazol-2-yl)cyclohexanecarboxamide (312747-21-0)

Guidance literature:

With pyridine; at 0 - 60 ℃; for 2.16667h;

DOI:10.2174/1573406411006030159

Reference yield: 36.0%

N-(6-nitrobenzo[d]thiazol-2-yl)cyclohexanecarboxamide (312747-21-0) → N-(6-aminobenzo[d]thiazol-2-yl)cyclohexanecarboxamide (313504-94-8)

Guidance literature:

N-(6-nitrobenzo[d]thiazol-2-yl)cyclohexanecarboxamide; With tin(II) chloride dihdyrate; In ethanol; Reflux;

With sodium hydroxide; In water; pH=7 - 8;

DOI:10.2174/1573406411006030159

Reference yield:

N-(6-nitrobenzo[d]thiazol-2-yl)cyclohexanecarboxamide (312747-21-0) → [2-(cyclohexanecarbonyl-amino)-benzothiazol-6-yl]-carbamic acid isobutyl ester

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd/C / tetrahydrofuran / 5 h / 25 °C

With hydrogen; palladium on activated charcoal; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2005.05.077

upstream raw materials:

2-amino-6-nitrobenzothiazole

cyclohexanylcarbonyl chloride

Downstream raw materials:

N-(6-aminobenzo[d]thiazol-2-yl)cyclohexanecarboxamide

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