Tetrahydro-2(1H)-pyrimidinone

Base Information

• Chemical Name: Tetrahydro-2(1H)-pyrimidinone
• CAS No.: 1852-17-1
• Deprecated CAS: 2122-15-8
• Molecular Formula: C4H8N2O
• Molecular Weight: 100.12
• Hs Code.: 29335990
• European Community (EC) Number: 217-443-2
• NSC Number: 21315
• UNII: V5992LV6AG
• DSSTox Substance ID: DTXSID9051820
• Nikkaji Number: J199.666E
• Wikidata: Q72502840
• ChEMBL ID: CHEMBL12593
• Mol file: 1852-17-1.mol

Synonyms:tetrahydropyrimidinone

Chemical Property of Tetrahydro-2(1H)-pyrimidinone

Chemical Property:

• Melting Point: 263-267 °C(lit.)
• Boiling Point: 338.974 °C at 760 mmHg
• PKA: 14.57±0.20(Predicted)
• Flash Point: 184.065 °C
• PSA: 41.13000
• Density: 1.054 g/cm³
• LogP: 0.34690
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 100.063662883
• Heavy Atom Count: 7
• Complexity: 73.8

Purity/Quality:

99% ^*data from raw suppliers

Tetrahydro-2-pyrimidinone >97.0%(T) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CNC(=O)NC1

Technology Process of Tetrahydro-2(1H)-pyrimidinone

There total 28 articles about Tetrahydro-2(1H)-pyrimidinone 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: 97.0%

Trimethylenediamine (109-76-2,54018-94-9) + urea (57-13-6) → 3,4,5,6-tetrahydropyrimidin-2(1H)-one (1852-17-1)

Guidance literature:

With 1,2,3-Benzotriazole; In neat (no solvent); at 120 ℃; for 24h; Inert atmosphere;

DOI:10.3987/COM-13-S(S)41

Reference yield: 95.1%

carbon dioxide (124-38-9,18923-20-1) + Trimethylenediamine (109-76-2,54018-94-9) → 3,4,5,6-tetrahydropyrimidin-2(1H)-one (1852-17-1)

Guidance literature:

With 2-pyrrolidinon; at 200 ℃; for 2h; under 37503.8 Torr; Reagent/catalyst; Autoclave;

DOI:10.1002/adsc.201800945

Reference yield: 84.0%

2-(methylthio)-1,4,5,6-tetrahydropyrimidine (20112-81-6) → 3,4,5,6-tetrahydropyrimidin-2(1H)-one (1852-17-1)

Guidance literature:

With piperidine; In ethanol; for 10h; Heating;

upstream raw materials:

pyrrolidin-2-one oxime

1,3-diisocyanatopropane

Trimethylenediamine

carbonic acid dimethyl ester

Downstream raw materials:

C₂₂H₂₄N₂O₅

N,N'-isophthaloyl-bis[3,4,5,6-tetrahydro-2(1H)pyrimidinone]

1-benzoyl-tetrahydro-2-(1H)-pyrimidinone

3,4,5,6-tetrahydropyrimidine-2-thione

Refernces

• 1、 -. "METHOD OF PREPARING UREA USING AMINE COMPOUND AND CARBON DIOXIDE". Paragraph 0073-0075; 0092-0096; 0152-0153; 0168; 0196. . Retrieved 2020/11/14.
• 2、 Hwang, Junhyeok,Han, Donggu,Oh, Jin Joo,Cheong, Minserk,Koo, Hyun-Joo,Lee, Je Seung,Kim, Hoon Sik. "Efficient Non-Catalytic Carboxylation of Diamines to Cyclic Ureas Using 2-Pyrrolidone as a Solvent and a Promoter". . p. 297 - 306. Retrieved 2018/11/27.