4-Phenylaminocytosine

Base Information

• Chemical Name: 4-Phenylaminocytosine
• CAS No.: 29840-44-6
• Molecular Formula: C10H9 N3 O
• Molecular Weight: 187.198
• NSC Number: 167398
• DSSTox Substance ID: DTXSID10304804
• Wikidata: Q82051021
• ChEMBL ID: CHEMBL1451610
• Mol file: 29840-44-6.mol

Synonyms:MLS000756368;29840-44-6;NSC167398;Phenylaminopyrimidinon;4-Phenylaminocytosine;2- Oxy-6-anilinopyrimidin;SCHEMBL2113287;4-Anilino-2(1H)-pyrimidinone;CHEMBL1451610;DTXSID10304804;AXGVTUWIUMYUBE-UHFFFAOYSA-N;HMS2885L18;4-Anilino-2(1H)-pyrimidinone #;4-Phenylamino-pyrimidin-2(1H)-one;NSC-167398;SMR000528699

Chemical Property of 4-Phenylaminocytosine

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.26g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.074561919
• Heavy Atom Count: 14
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC2=CC=NC(=O)N2

Technology Process of 4-Phenylaminocytosine

There total 6 articles about 4-Phenylaminocytosine 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: 95.0%

4-methylsulfanylpyrimidin-2(1H)-one (35551-31-6) + aniline (62-53-3) → 4-(phenylamino)pyrimidin-2(1H)-one (29840-44-6)

Guidance literature:

In diethylene glycol dimethyl ether; for 15h; Heating;

Reference yield: 66.0%

iodobenzene (591-50-4) + Cytosine (71-30-7) → 4-(phenylamino)pyrimidin-2(1H)-one (29840-44-6)

Guidance literature:

With copper(l) iodide; C₁₉H₁₉N₅O; potassium carbonate; In water; at 100 ℃; for 24h; Green chemistry;

DOI:10.1021/acs.joc.7b03020

Reference yield:

(4-anilino-pyrimidin-2-ylmercapto)-acetic acid (408508-63-4) → 4-(phenylamino)pyrimidin-2(1H)-one (29840-44-6)

Guidance literature:

With hydrogenchloride; water;

DOI:10.1021/ja01175a001

upstream raw materials:

(4-anilino-pyrimidin-2-ylmercapto)-acetic acid

4-methylsulfanylpyrimidin-2(1H)-one

aniline

4-anilino-1H-pyrimidine-2-thione