(S)-Isopropyl 2-aminopropanoate

Base Information

• Chemical Name: (S)-Isopropyl 2-aminopropanoate
• CAS No.: 39825-33-7
• Molecular Formula: C6H13NO2
• Molecular Weight: 131.175
• Hs Code.: 2922499990
• European Community (EC) Number: 807-027-4
• UNII: 3V3N8GY69P
• Nikkaji Number: J1.012.079I
• Mol file: 39825-33-7.mol

Synonyms:39825-33-7;H-Ala-OiPr;(S)-Isopropyl 2-aminopropanoate;L-Alanine, 1-methylethyl ester;L-Alanine isopropyl ester;Isopropyl L-alaninate;Alanine, isopropyl ester;3V3N8GY69P;propan-2-yl (2S)-2-aminopropanoate;MFCD12796134;alanine isopropyl ester;(L)-alanine isopropyl ester;UNII-3V3N8GY69P;SCHEMBL215572;QDQVXVRZVCTVHE-YFKPBYRVSA-N;CS-Z0020;HY-Z0291;AKOS010395043;DS-5291;EN300-247240;A824752;(S)-Isopropyl 2-aminopropanoate (H-L-Ala-OiPr.HCl);L-Alanine 2-propyl ester;O-Isopropyl-L-alanine

Chemical Property of (S)-Isopropyl 2-aminopropanoate

Chemical Property:

• Boiling Point: 145.7 °C at 760 mmHg
• PKA: 8.11±0.29(Predicted)
• Flash Point: 20.7 °C
• PSA: 52.32000
• Density: 0.968±0.06 g/cm3(Predicted)
• LogP: 1.78750
• Storage Temp.: Store at 0-5°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 131.094628657
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

min 98.0% ^*data from raw suppliers

L-Alanine isopropyl ester hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)OC(=O)C(C)N
• Isomeric SMILES: C[C@@H](C(=O)OC(C)C)N
• Uses: (S)-Isopropyl-2-aminopropanoate Hydrochloride, is a chemical reagent used in the synthesis of anti-HCV prodrugs based on imidazotriazine and pyrrolotriazine molecules.

Technology Process of (S)-Isopropyl 2-aminopropanoate

There total 5 articles about (S)-Isopropyl 2-aminopropanoate 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: 96.0%

alanine isopropyl ester hydrochloride (39613-92-8,62062-56-0,62062-65-1) → isopropyl L-alanine (39825-33-7)

Guidance literature:

In dichloromethane; at 20 ℃;

Reference yield: 87.0%

L-alanin (56-41-7,25191-17-7,18875-37-1) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl L-alanine (39825-33-7)

Guidance literature:

With hydrogenchloride; thionyl chloride; at 0 - 20 ℃;

Reference yield: 87.0%

L-alanine hydrochloride (6003-05-0,16428-74-3,25616-13-1,26570-06-9) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl L-alanine (39825-33-7)

Guidance literature:

With thionyl chloride; at 0 - 20 ℃;

upstream raw materials:

isopropyl alcohol

rac-Ala-OH

L-alanin

L-Alanine methyl ester

Downstream raw materials:

(+/-)-cis-3,6-dimethyl-piperazine-2,5-dione

(3S,6R)-3,6-dimethylpiperazine-2,5-dione

isopropyl alcohol

rac-Ala-OH

Refernces

• 1、 -. "Preparation methods of tenofovir alafenamide fumarate isomer impurities". Paragraph 0093; 0095. . Retrieved 2020/07/13.
• 2、 -. "Tenofovir diester compounds and salts thereof, preparation method and medicine application of compounds". Paragraph 0056-0063. . Retrieved 2019/03/24.