2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid

Base Information

• Chemical Name: 2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
• CAS No.: 6638-40-0
• Molecular Formula: C6H8N4O2S
• Molecular Weight: 200.22
• Hs Code.: 2933599090
• NSC Number: 48076
• DSSTox Substance ID: DTXSID00286862
• Wikidata: Q82022693
• Mol file: 6638-40-0.mol

Synonyms:6638-40-0;2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid;[(4,6-Diaminopyrimidin-2-yl)thio]acetic acid;2-(4,6-diaminopyrimidin-2-yl)sulfanylacetic acid;[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetic acid;NSC48076;BAS 02138156;SCHEMBL6722316;DTXSID00286862;BBL009881;MFCD02228572;NSC-48076;STK364962;AKOS000296922;SB57856;VS-02233;CS-0078764;[(4,6-Diamino-2-pyrimidinyl)thio]acetic acid;D73978;2-((4,6-Diaminopyrimidin-2-yl)thio)aceticacid;[(4,6-diamino-2-pyrimidinyl)sulfanyl]acetic acid;A918137;AG-205/12367052;2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetic acid

Chemical Property of 2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid

Chemical Property:

• Vapor Pressure: 6.83E-13mmHg at 25°C
• Boiling Point: 549.1°C at 760 mmHg
• Flash Point: 285.9°C
• PSA: 140.42000
• Density: 1.61g/cm³
• LogP: 0.98010
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 200.03679668
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

98%min ^*data from raw suppliers

2-((4,6-Diaminopyrimidin-2-yl)thio)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(N=C(N=C1N)SCC(=O)O)N

Technology Process of 2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid

There total 2 articles about 2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid 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:

4,6-diaminopyrimidine-2(1H)-thione (1004-39-3) + chloroacetic acid (79-11-8) → (4,6-diamino-pyrimidin-2-ylmercapto)-acetic acid (6638-40-0)

Guidance literature:

With water;

DOI:10.1093/jac/46.4.523

Reference yield:

4,6-diaminopyrimidine-2(1H)-thione (1004-39-3) → (4,6-diamino-pyrimidin-2-ylmercapto)-acetic acid (6638-40-0)

Guidance literature:

With water;

Reference yield:

(4,6-diamino-pyrimidin-2-ylmercapto)-acetic acid (6638-40-0) → (6-amino-7(9)H-purin-2-ylmercapto)-acetic acid

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous acetic acid; NaNO₂ / Erhitzen des Reaktionsprodukts mit Na₂S₂O₄ in H₂O

2: sodium acetate

With sodium acetate; acetic acid; sodium nitrite;

DOI:10.1093/jac/46.4.523

upstream raw materials:

4,6-diaminopyrimidine-2(1H)-thione

chloroacetic acid