Alaproclate

Base Information

• Chemical Name: Alaproclate
• CAS No.: 60719-82-6
• Molecular Formula: C13H18ClNO2
• Molecular Weight: 255.744
• NSC Number: 758657
• UNII: C4R42570ZO
• DSSTox Substance ID: DTXSID5045122
• Wikipedia: Alaproclate
• Wikidata: Q4708345
• NCI Thesaurus Code: C72685
• Metabolomics Workbench ID: 154063
• ChEMBL ID: CHEMBL36591
• Mol file: 60719-82-6.mol

Synonyms:2-aminopropionic acid-1-(4-chlorophenyl)-2-methyl-2-propyl ester.HCl;A 23189;A-23189;alaproclate;alaproclate hydrochloride;alaproclate hydrochloride, (D)-isomer;alaproclate hydrochloride, (L)-isomer;alaproclate hydrochloride, (R)-;alaproclate hydrochloride, (S)-;D-alanine, 2-(4-chlorophenyl)-1,1-dimethylethyl ester, hydrochloride;L-alanine, 2-(4-chlorophenyl)-1,1-dimethylethyl ester, hydrochloride

Chemical Property of Alaproclate

Chemical Property:

• Vapor Pressure: 0.000122mmHg at 25°C
• Boiling Point: 335.1°Cat760mmHg
• Flash Point: 156.5°C
• PSA: 52.32000
• Density: 1.14g/cm³
• LogP: 3.25180
• Solubility.: H2O: soluble
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 255.1026065
• Heavy Atom Count: 17
• Complexity: 260

Purity/Quality:

99% ^*data from raw suppliers

ALAPROCLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N
• Uses: Antidepressant.

Technology Process of Alaproclate

There total 2 articles about Alaproclate 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:

2-bromopropanoic acid 1-(4-chlorophenyl)-2-methyl-2-propylester (57469-87-1) → alaproclate (60719-82-6)

Guidance literature:

With ammonia; In ethanol;

DOI:10.1021/jm00203a008

Reference yield:

1-Chloro-4-(chloromethyl)benzene (104-83-6) → alaproclate (60719-82-6)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) Mg, Et₂O, (ii) /BRN= 635680/

2: PhNMe₂ / diethyl ether

3: NH₃ / ethanol

With ammonia; N,N-dimethyl-aniline; In diethyl ether; ethanol;

DOI:10.1021/jm00203a008

Reference yield: 79.0%

1,2-bis-(chlorodimethylsilyl)ethane (13528-93-3) + alaproclate (60719-82-6) → stabase adduct of alaproclate (98684-82-3)

Guidance literature:

With triethylamine; In dichloromethane; Ambient temperature;

upstream raw materials:

2-bromopropanoic acid 1-(4-chlorophenyl)-2-methyl-2-propylester

1-Chloro-4-(chloromethyl)benzene

Downstream raw materials:

stabase adduct of alaproclate

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