Xinomiline

Base Information

• Chemical Name: Xinomiline
• CAS No.: 52832-91-4
• Molecular Formula: C₅H₁₀N₂O
• Molecular Weight: 114.147
• Hs Code.: 2934999090
• European Community (EC) Number: 822-070-9
• UNII: 3Q22EPG4O8
• DSSTox Substance ID: DTXSID20200823
• Nikkaji Number: J10.123K
• Wikidata: Q27257889
• NCI Thesaurus Code: C66671
• ChEMBL ID: CHEMBL2104495
• Mol file: 52832-91-4.mol

Synonyms:Xinomiline;52832-91-4;Xinomilina;Xinomiline [INN];Xinomilinum;2-Amino-4,4-dimethyl-2-oxazoline;4,4-dimethyl-5H-1,3-oxazol-2-amine;UNII-3Q22EPG4O8;3Q22EPG4O8;4,5-Dihydro-4,4-dimethyl-2-oxazolamin;4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-amine;dimethyl aminooxazoline;SCHEMBL2110577;CHEMBL2104495;DTXSID20200823;MFCD00868739;AKOS006274251;CS-0083746;EN300-1425981;Q27257889;Z1198155525

Chemical Property of Xinomiline

Chemical Property:

• Vapor Pressure: 3.06mmHg at 25°C
• Boiling Point: 155.2°Cat760mmHg
• PKA: 8.84±0.70(Predicted)
• Flash Point: 47.7°C
• PSA: 47.61000
• Density: 1.19g/cm³
• LogP: 0.24580
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.079312947
• Heavy Atom Count: 8
• Complexity: 128

Purity/Quality:

99% ^*data from raw suppliers

4,4-DIMETHYL-4,5-DIHYDRO-1,3-OXAZOL-2-AMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(COC(=N1)N)C

Technology Process of Xinomiline

There total 3 articles about Xinomiline 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:

di-isopropyl ether (108-20-3) + 1-bromo-2-isocyanato-2-methylpropane (22220-60-6) → 2-amino-4,4,-dimethyl-2-oxazolone + 2-Amino-4,4-dimethyl-2-oxazolin (52832-91-4)

Guidance literature:

With ammonia; In 1,4-dioxane; water;

Reference yield:

1-bromo-2-isocyanato-2-methylpropane (22220-60-6) → 2-Amino-4,4-dimethyl-2-oxazolin (52832-91-4)

Guidance literature:

With ammonium hydroxide; In 1,4-dioxane;

Reference yield:

→ 2-Amino-4,4-dimethyl-2-oxazolin (52832-91-4)

Guidance literature:

Brom-tert.Butylisocyanat, NH3;

upstream raw materials:

1-bromo-2-isocyanato-2-methylpropane

di-isopropyl ether

Downstream raw materials:

3,3-dimethyl-5-(4-nitro-phenyl)-2,3,5,6-tetrahydro-oxazolo[3,2-a]pyrimidin-7-one

5-(3,4-dimethoxy-phenyl)-3,3-dimethyl-2,3,5,6-tetrahydro-oxazolo[3,2-a]pyrimidin-7-one

3,3-dimethyl-5-phenyl-2,3,5,6-tetrahydro-oxazolo[3,2-a]pyrimidin-7-one

Refernces