Guanidine-13C hydrochloride

Base Information

• Chemical Name: Guanidine-13C hydrochloride
• CAS No.: 286013-04-5
• Molecular Formula: CH5 N3 . Cl H
• Molecular Weight: 96.5207
• European Community (EC) Number: 687-246-8
• DSSTox Substance ID: DTXSID70584044
• Mol file: 286013-04-5.mol

Synonyms:Guanidine-13C hydrochloride;286013-04-5;(13C)guanidine;hydrochloride;DTXSID70584044;(~13~C)Guanidine--hydrogen chloride (1/1);Guanidine-13C hydrochloride, 99 atom % 13C;J-017154

Chemical Property of Guanidine-13C hydrochloride

Chemical Property:

• Melting Point: 185-189 °C(lit.)
• PSA: 75.89000
• LogP: 1.14090
• Storage Temp.: -20°C
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.0283797
• Heavy Atom Count: 5
• Complexity: 26.3

Purity/Quality:

99% ^*data from raw suppliers

Guanidine-13C hydrochloride 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=N)(N)N.Cl
• Isomeric SMILES: [13C](=N)(N)N.Cl

Technology Process of Guanidine-13C hydrochloride

There total 1 articles about Guanidine-13C hydrochloride 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: 47.0%

trichloro[13C]methyl phenyl sulfide (1071435-30-7) → 13C urea (58069-82-2) + (13C)-guanidine hydrochloride (286013-04-5)

Guidance literature:

trichloro[13C]methyl phenyl sulfide; With ammonia; In ethanol; dichloromethane; water; at -80 - 20 ℃; for 72.5h;

With hydrogenchloride; water;

Reference yield: 65.0%

(13C)-guanidine hydrochloride (286013-04-5) + C67H108O10 → C65(13)C2H106N6O6

Guidance literature:

With potassium tert-butylate; In methanol; at 100 ℃; for 12h;

DOI:10.1021/jacs.5b03160

Reference yield:

2-(2-isopropyl-4-methoxyphenoxy)acetonitrile (927872-64-8) + (13C)-guanidine hydrochloride (286013-04-5) + formic acid ethyl ester (109-94-4) → C12(13)C2H19N5O2 + C13(13)CH18N4O2

Guidance literature:

2-(2-isopropyl-4-methoxyphenoxy)acetonitrile; formic acid ethyl ester; With potassium tert-butylate; In 1-methyl-pyrrolidin-2-one; at -12 - -8 ℃; for 3h;

(13C)-guanidine hydrochloride; In 1-methyl-pyrrolidin-2-one; at 115 ℃; for 6h;

DOI:10.1021/acs.oprd.0c00246

upstream raw materials:

trichloro[13C]methyl phenyl sulfide

Refernces