D-Alanine benzyl ester p-toluenesulfonate salt

Base Information

• Chemical Name: D-Alanine benzyl ester p-toluenesulfonate salt
• CAS No.: 41036-32-2
• Molecular Formula: C17H21NO5S
• Molecular Weight: 351.423
• Hs Code.: 29224999
• European Community (EC) Number: 255-185-2
• Mol file: 41036-32-2.mol

Synonyms:41036-32-2;D-Alanine benzyl ester p-toluenesulfonate salt;H-D-Ala-OBzl.TosOH;D-Alanine benzyl ester tosylate;D-Alanine Benzyl Ester p-Toluenesulfonate;O-Benzyl-D-alanine toluene-p-sulphonate;(R)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate;EINECS 255-185-2;H-D-Ala-OBzl.Tos-OH;benzyl (2R)-2-aminopropanoate;4-methylbenzenesulfonic acid;H-D-Ala-OBzl-TosOH;D-Ala-OBzlTosOH;C10-H13-N-O2.C7-H8-O3-S;H-Ala-OBzl. HCl;CDS1_000191;Maybridge1_002479;DivK1c_001231;SCHEMBL719791;2-aminopropanoic acid (phenylmethyl) ester;HMS548I15;NWOPHJSSBMABBD-DDWIOCJRSA-N;Benzyl D-alaninate p-toluenesulfonate;CCG-50586;MFCD00039092;AKOS015924053;AM81488;CS-W011862;FD21014;HY-W011146;DS-15150;EN300-268019;A825407;D-alanine benzyl ester p-toluenesulfonic acid salt;D-alanine benzylester p-toluene sulfonic acid salt;Benzyl D-alaninate 4-methylbenzenesulfonate (1:1);D-alanine benzyl ester p-toluene sulfonic acid salt;J-300009;Q-101557;SR-01000645529-1;D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate;4-methylbenzene-1-sulfonic acid

Chemical Property of D-Alanine benzyl ester p-toluenesulfonate salt

Chemical Property:

• Appearance/Colour: Yellowish Oil
• Vapor Pressure: 0.0154mmHg at 25°C
• Melting Point: 115 °C
• Refractive Index: 5.0 ° (C=3, MeOH)
• Boiling Point: 256.5 °C at 760 mmHg
• Flash Point: 119.6 °C
• PSA: 115.07000
• LogP: 4.09980
• Storage Temp.: −20°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 351.11404394
• Heavy Atom Count: 24
• Complexity: 371

Purity/Quality:

99% ^*data from raw suppliers

D-Alanine benzyl ester p-toluenesulfonate salt ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C(=O)OCC1=CC=CC=C1)N
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C[C@H](C(=O)OCC1=CC=CC=C1)N
• Uses: A benzoxazine derivatives as modulators of chemokine receptors for treatment of inflammatory and immunoregulatory diseases.

Technology Process of D-Alanine benzyl ester p-toluenesulfonate salt

There total 2 articles about D-Alanine benzyl ester p-toluenesulfonate salt 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: 86.6%

D-Alanine (338-69-2,25191-17-7,18875-37-1) + toluene-4-sulfonic acid (104-15-4) + benzyl alcohol (100-51-6,185532-71-2) → D-alanine benzyl ester p-toluenesulphonate salt (41036-32-2)

Guidance literature:

In benzene; at 70 - 115 ℃; for 7h; Dean-Stark;

DOI:10.1021/acs.jnatprod.7b00383

Reference yield:

→ D-alanine benzyl ester p-toluenesulphonate salt (41036-32-2)

Guidance literature:

Reference yield: 98.0%

(R)-2-hydroxy-4-methylpentanoic acid (20312-37-2,498-36-2) + D-alanine benzyl ester p-toluenesulphonate salt (41036-32-2) → C16H23NO4

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 0 - 20 ℃;

DOI:10.1016/j.bmcl.2019.01.007

upstream raw materials:

D-Alanine

toluene-4-sulfonic acid

benzyl alcohol

Downstream raw materials:

Boc-L-Lys(Z)-D-Ala-OBzl

Boc-D-Ser-D-Ala-OBzl

N-(tert-butyloxycarbonyl)-β-tert-butyl-L-aspartyl-D-alanine benzyl ester

Boc-D-Tyr-D-Ala-OBzl

Refernces

• 1、 -. "Antiviral phosphoramidates". Page/Page column 18. . Retrieved 2008/06/13.