CID 4115531

Base Information

• Chemical Name: CID 4115531
• CAS No.: 17136-36-6
• Molecular Formula: C9H11NO2
• Molecular Weight: 165.192
• Hs Code.: 2922499990
• Mol file: 17136-36-6.mol

Synonyms:

Chemical Property of CID 4115531

Chemical Property:

• Vapor Pressure: 0.000285mmHg at 25°C
• Melting Point: 232 °C (dec.)(lit.)
• Refractive Index: 1.554
• Boiling Point: 308.9 °C at 760 mmHg
• PKA: 2.29±0.10(Predicted)
• Flash Point: 140.6 °C
• PSA: 49.33000
• Density: 1.161 g/cm³
• LogP: 1.25170
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

N-Benzylglycine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C[NH2+]CC(=O)[O-]
• Uses: N-Benzylglycine is used as a replacement for aromatic amino acid residues in polypeptide analogues. This is done in order to determine the agonist or antagonist pharmacological properties of the analogue with respect to that specific amino acid. N-Benzylglycine is also used as a starting material to synthesize diazoketones.

Technology Process of CID 4115531

There total 38 articles about CID 4115531 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: 82.0%

tert-butyl 2-(benzylamino)acetate (7662-76-2) → N-benzylglycine (17136-36-6)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 0 ℃; for 1h;

DOI:10.1016/S0040-4039(99)02157-7

Reference yield: 37.0%

benzaldehyde (100-52-7) + glycine (56-40-6,18875-39-3,25718-94-9) → N,N-dibenzylglycine (17360-47-3) + N-benzylglycine (17136-36-6)

Guidance literature:

benzaldehyde; glycine; With sodium hydroxide; In water; for 1.5h;

With sodium hydroxide; sodium tetrahydroborate; In water; at 15 ℃; for 2h;

Reference yield:

N-benzyliminodiacetic acid (3987-53-9) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + N-benzylglycine (17136-36-6) + benzaldehyde (100-52-7) + dimethyl amine (124-40-3) + benzyl-methyl-amine (103-67-3)

Guidance literature:

With perchloric acid; cerium(IV) perchlorate; Rate constant; Kinetics; Mechanism; cerium(IV) sulfate in H2SO4, var. concentrations, var. temp.; energy data, E_A, ΔH(excit.), ΔS(excit.);

DOI:10.1021/jo00154a015

upstream raw materials:

Hippuric Acid

ethyl N-benzylideneglycinate

N,N-dibenzylglycine

N-benzylideneglycine

Refernces

• 1、 Koshland. "-". . p. 4103,4105. Retrieved 1951.
• 2、 Jahnsen, Rasmus D.,Frimodt-M?ller, Niels,Franzyk, Henrik. "Antimicrobial activity of peptidomimetics against multidrug-resistant Escherichia coli: A comparative study of different backbones". . p. 7253 - 7261. Retrieved 2012/11/07.
• 3、 Hu, Chunling,Chen, Zuxing,Yang, Guichun. "Soluble Polymer-Supported Synthesis of α-Amino Acid Derivatives". . p. 219 - 224. Retrieved 2007/10/03.