2-QUINOXALINETHIOL

Base Information

• Chemical Name: 2-QUINOXALINETHIOL
• CAS No.: 6962-54-5
• Molecular Formula: C8H6 N2 S
• Molecular Weight: 162.215
• Hs Code.: 2933990090
• NSC Number: 37406
• UNII: PXW8JT3NXP
• DSSTox Substance ID: DTXSID60377048
• Nikkaji Number: J1.178.663D
• ChEMBL ID: CHEMBL1611140
• Mol file: 6962-54-5.mol

Synonyms:2-Quinoxalinethiol(6CI,7CI,8CI); 2-Mercaptoquinoxaline; 2-Thioquinoxaline; NSC 37406;Quinoxaline-2-thione

Chemical Property of 2-QUINOXALINETHIOL

Chemical Property:

• Vapor Pressure: 0.000743mmHg at 25°C
• Melting Point: 192-195°C
• Boiling Point: 307°C at 760 mmHg
• Flash Point: 139.5°C
• PSA: 64.58000
• Density: 1.32g/cm³
• LogP: 1.91850
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.02516937
• Heavy Atom Count: 11
• Complexity: 200

Purity/Quality:

99%, ^*data from raw suppliers

2-Quinoxalinethiol ^*data from reagent suppliers

Safty Information:

• Statements: 36-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)NC(=S)C=N2

Technology Process of 2-QUINOXALINETHIOL

There total 4 articles about 2-QUINOXALINETHIOL 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: 67.0%

sodium ethanolate (141-52-6) + 2-quinoxalinyl thiocyanate (21802-53-9) → 2-ethoxyquinoxaline (57315-47-6) + quinoxaline-2-thiol (6962-54-5)

Guidance literature:

In ethanol; for 3h; Ambient temperature;

DOI:10.1248/cpb.37.618

Reference yield:

S-(1,1,2-trichlorovinyl)-L-cysteine (98025-31-1) + 1,2-diamino-benzene (95-54-5) → 2-(dichloromethyl)-1H-benzimidazole (5466-57-9) + quinoxaline-2-thiol (6962-54-5)

Guidance literature:

With pyridoxal; copper; In water; at 37 ℃; for 16h; pH=8.6; Product distribution; products were determined after methylation with CH₂N₂ by GC-MS;

DOI:10.1021/tx960049b

Reference yield:

1,2-diamino-benzene (95-54-5) + S-(2,2-dichloro-1,1-difluoroethyl)-L-cysteine (124076-67-1) → 2-(dichloromethyl)-1H-benzimidazole (5466-57-9) + quinoxaline-2-thiol (6962-54-5)

Guidance literature:

With pyridoxal; copper; In water; at 37 ℃; for 16h; pH=8.6; Product distribution; products were determined by GC-MS;

DOI:10.1021/tx960049b

upstream raw materials:

sodium ethanolate

2-quinoxalinyl thiocyanate

S-(1,1,2-trichlorovinyl)-L-cysteine

1,2-diamino-benzene

Downstream raw materials:

2-(quinoxalin-2-yl)cyclohexane-1-thiol

C₂₀H₁₈N₂O₃S

2-(Methylsulfonyl)-chinoxalin

2-(methylthio)quinoxaline

Refernces

• 1、 Iijima,Kyo. "Quinoxalines. XXVI. Reactions of 2-quinoxalinyl thiocyanate with nucleophiles". . p. 618 - 620. Retrieved 2007/10/02.