1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane

Base Information

• Chemical Name: 1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane
• CAS No.: 155622-16-5
• Molecular Formula: C₁₉H₂₆N₂O₄S₂
• Molecular Weight: 410.558
• DSSTox Substance ID: DTXSID60935248
• Mol file: 155622-16-5.mol

Synonyms:155622-16-5;N-(3-(4-Hydroxyphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid;1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane;Thiosulfuric acid, S-(2-(((3-(4-hydroxyphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester;Thiosulfuric acid, S-(2-(((3-(4-hydroxyphenyl)tricyclo(3.3.1.1(sup 3,7 ))dec-1-yl)methyl)amino)-2-im;DTXSID60935248;C19H26N2O4S2;QDQJLUNBCXGVCS-UHFFFAOYSA-N;C19-H26-N2-O4-S2;LS-153412;S-[2-({[3-(4-Hydroxyphenyl)adamantan-1-yl]methyl}amino)-2-iminoethyl] hydrogen sulfurothioate

Chemical Property of 1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: -4.68±0.30(Predicted)
• Flash Point: °C
• PSA: 144.16000
• Density: 1.54g/cm³
• LogP: 4.90450
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 410.13339966
• Heavy Atom Count: 27
• Complexity: 681

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)O)CN=C(CSS(=O)(=O)O)N

Technology Process of 1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane

There total 4 articles about 1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-hydroxyphenyl)adamantane 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: 60.0%

2-Chloro-N-[3-(4-hydroxy-phenyl)-adamantan-1-ylmethyl]-acetamidine; hydrobromide → N-<3-(4-hydroxyphenyl)adamant-1-ylmethyl>acetamidinothiosulfuric acid (155622-16-5)

Guidance literature:

With sodium thiosulfate; In methanol; water; for 0.666667h; Heating;

DOI:10.1007/BF00779921

Reference yield:

3-bromo-1-aminomethyladamantane hydrobromide → N-<3-(4-hydroxyphenyl)adamant-1-ylmethyl>acetamidinothiosulfuric acid (155622-16-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 83 percent / 8 h / 145 - 150 °C

2: NaOMe / 1 h

3: 60 percent / sodium thiosulfate / methanol; H₂O / 0.67 h / Heating

With sodium methylate; sodium thiosulfate; In methanol; water;

DOI:10.1007/BF00779921

Reference yield:

3-(4-hydroxyphenyl)-1-aminomethyladamantane hydrobromide → N-<3-(4-hydroxyphenyl)adamant-1-ylmethyl>acetamidinothiosulfuric acid (155622-16-5)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOMe / 1 h

2: 60 percent / sodium thiosulfate / methanol; H₂O / 0.67 h / Heating

With sodium methylate; sodium thiosulfate; In methanol; water;

DOI:10.1007/BF00779921

upstream raw materials:

phenol

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