(S)-benzyl 3-methylpiperazine-1-carboxylate

Base Information

• Chemical Name: (S)-benzyl 3-methylpiperazine-1-carboxylate
• CAS No.: 612493-87-5
• Molecular Formula: C13H18N2O2
• Molecular Weight: 234.298
• Hs Code.: 2933599590
• European Community (EC) Number: 680-917-6
• DSSTox Substance ID: DTXSID10428837
• Wikidata: Q72516298
• Mol file: 612493-87-5.mol

Synonyms:612493-87-5;(S)-benzyl 3-methylpiperazine-1-carboxylate;(S)-4-Cbz-2-methylpiperazine;benzyl (3S)-3-methylpiperazine-1-carboxylate;(S)-1-Cbz-3-methyl-piperazine;(S)-1-Cbz-3-methylpiperazine;1-CBZ-(S)-3-METHYLPIPERAZINE;1-benzyloxycarbonyl-(S)-3-methylpiperazine;MFCD04039319;SCHEMBL2787453;DTXSID10428837;JRPIQMPFKMFAOX-NSHDSACASA-N;4-CBZ-(S)-2-Methyl piperazine;AMY33377;AKOS015839984;AKOS015897938;AC-30525;(S)-1-Benzyloxycarbonyl-3-methylpiperazine;(S)-benzyl3-methylpiperazine-1-carboxylate;CS-0041747;Benzyl (3S)-3-methyl-1-piperazinecarboxylate;A26366;Y13510;(3S)-1-BENZYLOXYCARBONYL-3-METHYLPIPERAZINE;BENZYL (S)-3-METHYLPIPERAZINE-1-CARBOXYLATE

Chemical Property of (S)-benzyl 3-methylpiperazine-1-carboxylate

Chemical Property:

• Refractive Index: 1.5365
• Boiling Point: 358 °C at 760 mmHg
• PKA: 8.50±0.40(Predicted)
• Flash Point: 170.3 °C
• PSA: 41.57000
• Density: 1.105 g/cm³
• LogP: 1.88360
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.136827821
• Heavy Atom Count: 17
• Complexity: 252

Purity/Quality:

99% ^*data from raw suppliers

(S)-Benzyl3-methylpiperazine-1-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN(CCN1)C(=O)OCC2=CC=CC=C2
• Isomeric SMILES: C[C@H]1CN(CCN1)C(=O)OCC2=CC=CC=C2
• Uses: (S)-benzyl 3-methylpiperazine-1-carboxylate is a useful research chemical.

Technology Process of (S)-benzyl 3-methylpiperazine-1-carboxylate

There total 2 articles about (S)-benzyl 3-methylpiperazine-1-carboxylate 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: 84.6%

(S)-2-methylpiperazine (74879-18-8) + benzyl chloroformate (501-53-1,94274-21-2) → benzyl (3S)-3-methylpiperazine-1-carboxylate (612493-87-5)

Guidance literature:

In water; at 0 - 5 ℃; for 14h; Product distribution / selectivity;

Reference yield:

(S)-2-methylpiperazine (74879-18-8) + benzyl chloroformate (501-53-1,94274-21-2) → 2-methylpiperazine-1,4-dicarboxylic acid dibenzyl ester (1047975-20-1) + benzyl (3S)-3-methylpiperazine-1-carboxylate (612493-87-5)

Guidance literature:

With acetic acid; In methanol; water; at 0 - 10 ℃; for 2.5h;

Reference yield: 88.0%

benzyl (3S)-3-methylpiperazine-1-carboxylate (612493-87-5) + 7-bromo-2,4,6-trichloro-8-fluoroquinazoline (1698028-11-3) → (S)-benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 ℃; for 0.5h;

upstream raw materials:

(S)-2-methylpiperazine

benzyl chloroformate

Downstream raw materials:

(S)-1-benzyloxycarbonyl-4-[1-(tert-butoxycarbonyl)-piperidine-4-carbonyl]-3-methylpiperazine

(2S)-1-(1-methylethyl)-4-(benzyloxycarbonyl)-2-methylpiperazine

Refernces

• 1、 -. "PROCESS FOR PRODUCING OXYCARBONYL-SUBSTITUTED PIPERAZINE DERIVATIVE". Page/Page column 17. . Retrieved 2008/06/13.
• 2、 -. "Stereoselective alkylation of chiral 2-methyl-4-protected piperazines". Page/Page column 7. . Retrieved 2008/06/13.