9-(trans-4-Hydroxy-2-buten-1-yl)adenine

Base Information

• Chemical Name: 9-(trans-4-Hydroxy-2-buten-1-yl)adenine
• CAS No.: 104715-57-3
• Molecular Formula: C9H11 N5 O
• Molecular Weight: 205.22
• Hs Code.: 2933990090
• Nikkaji Number: J365.664K
• Pharos Ligand ID: 3C1NP88JFBY5
• ChEMBL ID: CHEMBL49917
• Mol file: 104715-57-3.mol

Synonyms:9-(4-hydroxy-2-buten-1-yl)adenine;9-(trans-4-hydroxy-2-buten-1-yl)adenine

Chemical Property of 9-(trans-4-Hydroxy-2-buten-1-yl)adenine

Chemical Property:

• Vapor Pressure: 2.56E-10mmHg at 25°C
• Boiling Point: 487.5°Cat760mmHg
• Flash Point: 248.6°C
• PSA: 89.85000
• Density: 1.47g/cm³
• LogP: 0.53820
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 205.09635999
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)CC=CCO)N
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)C/C=C/CO)N

Technology Process of 9-(trans-4-Hydroxy-2-buten-1-yl)adenine

There total 4 articles about 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 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: 81.0%

9-(trans-4-chloro-2-buten-1-yl)adenine (104715-56-2) → 9-(trans-4-hydroxy-2-buten-1-yl)adenine (104715-57-3)

Guidance literature:

With hydrogenchloride; copper(l) chloride; at 40 ℃; for 3h;

DOI:10.1021/jm00384a033

Reference yield: 74.0%

9-<1-(benzoyloxy)but-2-yn-1-yl>adenine (114978-78-8) → 9-(trans-4-hydroxy-2-buten-1-yl)adenine (104715-57-3)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 6.5h; Ambient temperature;

DOI:10.1021/jm00117a011

Reference yield:

adenine (66224-66-6,66224-67-7,66224-68-8,66224-69-9,134434-48-3,134434-49-4,134454-76-5,134461-75-9) → 9-(trans-4-hydroxy-2-buten-1-yl)adenine (104715-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / NaH / dimethylformamide / 6 h / Ambient temperature

2: 74 percent / lithium aluminium hydride / tetrahydrofuran / 6.5 h / Ambient temperature

With lithium aluminium tetrahydride; sodium hydride; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1021/jm00117a011

upstream raw materials:

9-(trans-4-chloro-2-buten-1-yl)adenine

9-<1-(benzoyloxy)but-2-yn-1-yl>adenine

4-(6-Amino-purin-9-yl)-but-2-yn-1-ol

adenine