2-(Azaniumylmethyl)-4,5-dimethoxybenzenethiolate

Base Information

• Chemical Name: 2-(Azaniumylmethyl)-4,5-dimethoxybenzenethiolate
• CAS No.: 21407-29-4
• Molecular Formula: C9H13 N O2 S . Cl H
• Molecular Weight: 235.735
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00426746
• Mol file: 21407-29-4.mol

Synonyms:2-(azaniumylmethyl)-4,5-dimethoxybenzenethiolate;21407-29-4;ZINC02512498;DTXSID00426746

Chemical Property of 2-(Azaniumylmethyl)-4,5-dimethoxybenzenethiolate

Chemical Property:

• Vapor Pressure: 5.93E-05mmHg at 25°C
• Melting Point: 174-180 °C
• Boiling Point: 346°Cat760mmHg
• Flash Point: 163.1°C
• PSA: 83.28000
• Density: 1.171g/cm³
• LogP: 2.95350
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.06669983
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

4,5-DIMETHOXY-2-MERCAPTOBENZYLAMINE HYDROCHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C(=C1)C[NH3+])[S-])OC

Technology Process of 2-(Azaniumylmethyl)-4,5-dimethoxybenzenethiolate

There total 2 articles about 2-(Azaniumylmethyl)-4,5-dimethoxybenzenethiolate 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: 76.4%

S,N-dibenzoyl-4,5-dimethoxy-2-mercaptobenzylamine (92823-99-9) → 2-mercapto-4,5-dimethoxybenzylamine hydrochloride (21407-29-4)

Guidance literature:

With sodium hydroxide; In water; for 5h; Heating;

Reference yield:

→ 2-mercapto-4,5-dimethoxybenzylamine hydrochloride (21407-29-4)

Guidance literature:

2-Phenyl-6,7-dimethoxy-4H-1,3-benzothiazin, 10percentig. HCl (3 bzw. 6h Kochen unter CO2);

Reference yield: 94.0%

2-mercapto-4,5-dimethoxybenzylamine hydrochloride (21407-29-4) + N-(hydroxymethyl)acetamide (625-51-4) → S-acetamidomethyl 4,5-dimethoxy-2-mercaptobenzylamine hydrochloride

Guidance literature:

With hydrogenchloride;

DOI:10.1016/j.bmc.2007.05.006

upstream raw materials:

S,N-dibenzoyl-4,5-dimethoxy-2-mercaptobenzylamine

Downstream raw materials:

N-(ethoxycarbonyl)-4,5-dimethoxy-2-mercaptobenzylamine

6,7-dimethoxy-2-(2-hydroxyphenyl)-3,4-dihydro-2H-1,3-benzothiazine

4-(6,7-Dimethoxy-3,4-dihydro-2H-benzo[e][1,3]thiazin-2-yl)-2-methoxy-phenol

S-<2-(Aminomethyl)-4,5-dimethoxyphenyl>thioglycolic Acid Hydrochloride

Refernces