DGAT-1 inhibitor 2

Base Information

• Chemical Name: DGAT-1 inhibitor 2
• CAS No.: 942999-61-3
• Molecular Formula: C₂₄H₂₈N₄O₃
• Molecular Weight: 420.511
• ChEMBL ID: CHEMBL473384
• DSSTox Substance ID: DTXSID00583287
• Pharos Ligand ID: NJB5X6PJST5H
• Wikidata: Q82474827
• Mol file: 942999-61-3.mol

Synonyms:(4-(4-(4-amino-7,7-dimethyl-7H-pyrimido(4,5-b)(1,4)oxazin-6-yl)phenyl)bicyclo(2.2.2)oct-1-yl)acetic acid;ADPOPBC-acetic acid

Chemical Property of DGAT-1 inhibitor 2

Chemical Property:

• Vapor Pressure: 1.72E-16mmHg at 25°C
• Boiling Point: 625.1°C at 760 mmHg
• Flash Point: 331.9°C
• PSA: 110.69000
• Density: 1.39g/cm³
• LogP: 4.43410
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 420.21614077
• Heavy Atom Count: 31
• Complexity: 719

Purity/Quality:

97% ^*data from raw suppliers

DGAT-1inhibitor2 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)C45CCC(CC4)(CC5)CC(=O)O)C

Technology Process of DGAT-1 inhibitor 2

There total 2 articles about DGAT-1 inhibitor 2 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: 52.0%

methyl {4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]-oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetate → {4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]-oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetic acid (942999-61-3)

Guidance literature:

methyl {4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]-oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetate; With methanol; sodium hydroxide; water; In tetrahydrofuran; at 60 ℃;

With hydrogenchloride; water; pH=2; Product distribution / selectivity;

Reference yield: 17.6%

methyl {4-[4-(2-bromo-2-methylpropanoyl)phenyl]bicyclo[2.2.2]oct-1-yl}acetate (942999-70-4) + 4,5-diamino-6-hydroxypyrimidine (1672-50-0) → {4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]-oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetic acid (942999-61-3) + methyl {4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]-oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetate

Guidance literature:

methyl {4-[4-(2-bromo-2-methylpropanoyl)phenyl]bicyclo[2.2.2]oct-1-yl}acetate; 4,5-diamino-6-hydroxypyrimidine; With hydrogenchloride; In ethanol; water; Heating / reflux;

With sodium hydroxide; In water; pH=11; Product distribution / selectivity;

upstream raw materials:

methyl {4-[4-(2-bromo-2-methylpropanoyl)phenyl]bicyclo[2.2.2]oct-1-yl}acetate

4,5-diamino-6-hydroxypyrimidine

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