5-Aminopyrimidin-4(3H)-one

Base Information

• Chemical Name: 5-Aminopyrimidin-4(3H)-one
• CAS No.: 69785-94-0
• Molecular Formula: C4H5 N3 O
• Molecular Weight: 111.102
• Hs Code.: 2933599090
• European Community (EC) Number: 817-120-1,952-820-1
• DSSTox Substance ID: DTXSID90498977
• Nikkaji Number: J1.357.305K
• Wikidata: Q82349368
• Mol file: 69785-94-0.mol

Synonyms:69785-94-0;5-Aminopyrimidin-4(3H)-one;5-Amino-4-hydroxypyrimidine;5-aminopyrimidin-4-ol;5-amino-1H-pyrimidin-6-one;5-Amino-pyrimidin-4-ol;5-Amino-4(1H)-pyrimidinone;5-amino-3,4-dihydropyrimidin-4-one;4(1H)-Pyrimidinone, 5-amino-;5-amino-4(3h)-pyrimidone;5-amino-6-hydroxypyrimidine;SCHEMBL88587;5-amino-4-hydroxy-pyrimidine;4(1H)-pyrimidinone,5-amino-;AMY122;DTXSID90498977;XWLBYEBHQNSCKA-UHFFFAOYSA-N;5-AMINO-3H-PYRIMIDIN-4-ONE;MFCD11574230;MFCD14155862;AKOS006348029;AKOS016007562;AKOS028109089;SB57356;SY202187;CS-0044095;FT-0719054;EN300-215132;F10321;A852019;J-516749;Z2213893347

Chemical Property of 5-Aminopyrimidin-4(3H)-one

Chemical Property:

• Vapor Pressure: 0.000289mmHg at 25°C
• Melting Point: 206-208 °C
• Refractive Index: 1.668
• Boiling Point: 312.4°C at 760 mmHg
• PKA: 8.89±0.40(Predicted)
• Flash Point: 142.7°C
• PSA: 71.77000
• Density: 1.45g/cm³
• LogP: 0.73530
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 111.043261792
• Heavy Atom Count: 8
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

5-Aminopyrimidin-4-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=O)NC=N1)N
• Uses: 5-Aminopyrimidin-4-ol is used as a reactant in the synthesis of thrombin inhibitors using analogs of MD805 containing non-polar surrogates for arginine at P1 position.

Technology Process of 5-Aminopyrimidin-4(3H)-one

There total 4 articles about 5-Aminopyrimidin-4(3H)-one 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:

5-amino-4-chloro-6-hydroxypyrimidine (3137-60-8) → 5-Amino-4-hydroxypyrimidine (69785-94-0)

Guidance literature:

With hydrogen; triethylamine; palladium 10% on activated carbon; In ethanol; for 2h; under 2585.81 Torr;

Reference yield:

2-ethylmercapto-5-amino-3H-pyrimidin-4-one (6935-11-1) → 5-amino-1H-pyrimidin-6-one (69785-94-0)

Guidance literature:

With water; nickel;

DOI:10.1039/jr9520004942

Reference yield:

5-Formylamino-4-hydroxypyrimidine (106289-05-8) → 5-Amino-4-hydroxypyrimidine (69785-94-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; Yield given. Multistep reaction; 1.) ethanol, reflux, 2 h;

upstream raw materials:

2-ethylmercapto-5-amino-3H-pyrimidin-4-one

5-Formylamino-4-hydroxypyrimidine

5-amino-4-chloro-6-hydroxypyrimidine

Downstream raw materials:

N-(4-hydroxy-5-pyrimidinyl)-4-chloro-3-cyanobenzamide

[1,3]oxazolo[5,4-d]pyrimidine

1H-1,2,3-triazole-4-carboxamide

C₄H₄N₄O₂

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