N-(tert-Butoxycarbonyl)glycine-2-13C

Base Information

• Chemical Name: N-(tert-Butoxycarbonyl)glycine-2-13C
• CAS No.: 145143-02-8
• Molecular Formula: C₇H₁₃NO₄
• Molecular Weight: 176.174
• European Community (EC) Number: 693-254-2
• DSSTox Substance ID: DTXSID50583858
• Wikidata: Q82475464
• Mol file: 145143-02-8.mol

Synonyms:145143-02-8;N-(tert-Butoxycarbonyl)glycine-2-13C;N-Boc-glycine-13C;Boc-Glycine-2-13C;CID 16213303;starbld0016647;N-(tert-Butoxycarbonyl)(2-~13~C)glycine;DTXSID50583858;HY-Y0978S2;Boc-Gly-OH-2-13C, 99 atom % 13C;CS-0376123;N-[(1,1-Dimethylethoxy)carbonyl]-glycine-2-13C

Chemical Property of N-(tert-Butoxycarbonyl)glycine-2-13C

Chemical Property:

• Melting Point: 86-89 °C(lit.)
• PSA: 79.12000
• LogP: 0.80010
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 176.08781273
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

98% by CP; 99% atom 13C ^*data from raw suppliers

N-Boc-glycine-13C ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCC(=O)O
• Isomeric SMILES: CC(C)(C)OC(=O)N[13CH2]C(=O)O

Technology Process of N-(tert-Butoxycarbonyl)glycine-2-13C

There total 3 articles about N-(tert-Butoxycarbonyl)glycine-2-13C 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: 100.0%

ethyl 2-(tert-butoxycarbonylamino)[2-13C]acetate (145142-97-8) → Boc-<2-13C>Gly (145143-02-8)

Guidance literature:

saponification;

DOI:10.1039/c39920001332

Reference yield:

C13(13)CH25NO6 (145142-91-2) → Boc-<2-13C>Gly (145143-02-8)

Guidance literature:

Multi-step reaction with 2 steps

1: TFA / CH₂Cl₂ / 3 h

2: 1.0 M aq. NaOH / dioxane / 3 h

With sodium hydroxide; trifluoroacetic acid; In 1,4-dioxane; dichloromethane;

Reference yield:

→ Boc-<2-13C>Gly (145143-02-8)

Guidance literature:

(2-¹³C)-Glycin, tert-Butylazidoformiat;

DOI:10.1021/bi00643a002

upstream raw materials:

ethyl 2-(tert-butoxycarbonylamino)[2-13C]acetate

C₁₃⁽¹³⁾CH₂₅NO₆