L-Valine-1-13C

Base Information

• Chemical Name: L-Valine-1-13C
• CAS No.: 81201-85-6
• Molecular Formula: C₅H₁₁NO₂
• Molecular Weight: 120.137
• DSSTox Substance ID: DTXSID40453298
• Wikidata: Q82274413
• Mol file: 81201-85-6.mol

Synonyms:L-Valine-1-13C;81201-85-6;(2S)-2-amino-3-methyl(113C)butanoic acid;L-Valine-13C;DTXSID40453298;HY-N0717S4;CS-CH-00186;L-Valine-1-13C, 99 atom % 13C;MS-22750;CS-0376164;L-Valine-1-13C, S & P tested, 99 atom % 13C

Chemical Property of L-Valine-1-13C

Chemical Property:

• Melting Point: 295-300 °C (subl.)(lit.)
• PSA: 63.32000
• LogP: 0.75460
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Aqueous Acid (Slightly), Methanol (Slightly), Water (Slightly, Heated)
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 118.082333429
• Heavy Atom Count: 8
• Complexity: 90.4

Purity/Quality:

98%,99%, ^*data from raw suppliers

L-Valine-13C ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)O)N
• Isomeric SMILES: CC(C)[C@@H]([13C](=O)O)N

Technology Process of L-Valine-1-13C

There total 3 articles about L-Valine-1-13C 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: 53.0%

L-valine-1-13C (152840-81-8,81201-85-6) → C4(13)CH10(2)HNO2 (81201-85-6)

Guidance literature:

With 5 wt% ruthenium/carbon; hydrogen; water-d2; at 80 ℃; under 760.051 Torr; Sealed tube;

DOI:10.1039/c8cc02246a

Reference yield:

N-((9-fluorenylmethoxy)carbonyl)-[1-13C]-L-valine (286460-74-0) → C4(13)CH11NO(18)O (81201-85-6)

Guidance literature:

With 3,5-dimethylpyridine hydrogen bromide; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; ¹⁸O-labeled water; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

DOI:10.1021/jacs.0c04357

Reference yield:

(2S,2S')-N-<2'-<1'-13C,15N>amino-3'-methylbutanoyl>bornane-10,2-sultam → L-<1-13C,15N>valine (152840-81-8,81201-85-6)

Guidance literature:

With hydrogenchloride; lithium hydroxide; water; Yield given. Multistep reaction; 1.) THF, 0 deg C, 2 h, 2.) THF, O deg C;

DOI:10.1002/(SICI)1099-1344(199603)38:3<239::AID-JLCR831>3.0.CO;2-E

upstream raw materials:

L-valine-1-13C

N-((9-fluorenylmethoxy)carbonyl)-[1-13C]-L-valine