(S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIc acid

Base Information

• Chemical Name: (S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIc acid
• CAS No.: 103365-69-1
• Molecular Formula: C6H8N2O4
• Molecular Weight: 172.141
• European Community (EC) Number: 600-426-2
• DSSTox Substance ID: DTXSID00542516
• Nikkaji Number: J2.123.528H
• Mol file: 103365-69-1.mol

Synonyms:103365-69-1;1-Methyl-L-4,5-dihydroorotic acid;(S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIc acid;(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid;MFCD08460215;(4S)-1-Methyl-2,6-Dioxohexahydro-4-Pyrimidinecarboxylic acid;(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid;SCHEMBL23177173;DTXSID00542516;(4S)-1-Methyl-2,6-dioxohexahydropyrimidine-4-carboxylic acid;AKOS006289959;AKOS015850776;CS-W006654;GS-6651;AM20070686;1-methyl-L-4,5-dihydroorotic acid, AldrichCPR;EN300-1655976;A800722;(S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIcacid;(4S)-1-methyl-2,6-bis(oxidanylidene)-1,3-diazinane-4-carboxylic acid

Chemical Property of (S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIc acid

Chemical Property:

• Appearance/Colour: White powder
• Melting Point: 212-214 °C
• Refractive Index: 1.525
• PKA: 3.41±0.20(Predicted)
• PSA: 86.71000
• Density: 1.449 g/cm³
• LogP: -0.72200
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: DMF (Sparingly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 172.04840674
• Heavy Atom Count: 12
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

1-Methyl-L-4,5-dihydrooroticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)CC(NC1=O)C(=O)O
• Isomeric SMILES: CN1C(=O)C[C@H](NC1=O)C(=O)O
• Uses: 1-Methyl-L-4,5-dihydroorotic acid is a useful research intermediate for the synthesis of other optically pure di-substituted dihydroorotic acids and other related derivatives.

Technology Process of (S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIc acid

There total 3 articles about (S)-1-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIc 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: 73.0%

benzyl (S)-3-methyldihydroorotate (103300-85-2) → (4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid (103365-69-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 2h;

DOI:10.1248/cpb.37.1764

Reference yield:

benzyl (S)-dihydroorotate (103300-84-1) → (4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid (103365-69-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 60 percent / NaH (60percent in oil) / dimethylformamide / 0.5 h / 25 °C

2: 73 percent / hydrogen / 5percent Pd/C / ethanol / 2 h

With hydrogen; sodium hydride; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide;

DOI:10.1248/cpb.37.1764

Reference yield:

L-dihydroorotic acid (5988-19-2,6202-10-4) → (4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid (103365-69-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 59 percent / Et₃N / dimethylformamide / 48 h / Ambient temperature

2: 60 percent / NaH (60percent in oil) / dimethylformamide / 0.5 h / 25 °C

3: 73 percent / hydrogen / 5percent Pd/C / ethanol / 2 h

With hydrogen; sodium hydride; triethylamine; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide;

DOI:10.1248/cpb.37.1764

upstream raw materials:

benzyl (S)-3-methyldihydroorotate

benzyl (S)-dihydroorotate

L-dihydroorotic acid

Downstream raw materials:

1-methyl-(S)-Dio-Nva-Pro-NH2

Taltirelin

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