Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate

Base Information

• Chemical Name: Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate
• CAS No.: 306935-33-1
• Molecular Formula: C₈H₁₃ClO₃
• Molecular Weight: 192.642
• Hs Code.: 2918300090
• European Community (EC) Number: 879-469-6
• DSSTox Substance ID: DTXSID50381412
• Mol file: 306935-33-1.mol

Synonyms:methyl 2-chloro-4,4-dimethyl-3-oxopentanoate;306935-33-1;2-Chloro-4,4-dimethyl-3-oxo-pentanoic acid methyl ester;SCHEMBL80876;DTXSID50381412;NGRPVOKPBYTXLT-UHFFFAOYSA-N;Pentanoic acid, 2-chloro-4,4-dimethyl-3-oxo-, methyl ester;MFCD01570535;AKOS006227816;SB36496;AS-31454;FT-0628446;EN300-154458;J-521982

Chemical Property of Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate

Chemical Property:

• Vapor Pressure: 0.127mmHg at 25°C
• Boiling Point: 218.3°Cat760mmHg
• PKA: 8.00±0.46(Predicted)
• Flash Point: 79.5°C
• PSA: 43.37000
• Density: 1.113g/cm³
• LogP: 1.38200
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.0553220
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

98%, ^*data from raw suppliers

Methyl2-Chloro-4,4-Dimethyl-3-Oxopentanoate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)C(C(=O)OC)Cl

Technology Process of Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate

There total 2 articles about Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate 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: 80.0%

→ methyl 2-chloro-4,4-dimethyl-3-oxopentanoate (306935-33-1)

Guidance literature:

Reference yield:

Methyl 4,4-dimethyl-3-oxopentanoate (55107-14-7) → methyl 2-chloro-4,4-dimethyl-3-oxopentanoate (306935-33-1)

Guidance literature:

With sulfuryl dichloride; In dichloromethane; at 23 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jm1013538

Reference yield: 87.0%

methyl 2-chloro-4,4-dimethyl-3-oxopentanoate (306935-33-1) + 4-chlorothiobenzamide (2521-24-6) → methyl 4-tert-butyl-2-(4-chlorophenyl)thiazole-5-carboxylate (1272385-53-1)

Guidance literature:

In ethanol; for 24h; Inert atmosphere; Reflux;

DOI:10.1021/jm1013538

upstream raw materials:

Methyl 4,4-dimethyl-3-oxopentanoate

Downstream raw materials:

methyl 4-tert-butyl-2-(4-chlorophenyl)thiazole-5-carboxylate

Refernces

• 1、 -. "HETEROARYLS AND THEIR USE AS PI3K INHIBITORS". Page/Page column 288. . Retrieved 2010/08/18.