(S)-1-Boc-3-methylpiperazine - ≥98% , CAS No.147081-29-6

CAS: 147081-29-6 Cat. No.: I131751 Molecular Weight: 200.28 EC Number: 628-826-2

GRADE & PURITY ≥98%

Synonyms

(3S)-tert-butyl-3-methylpiperazine-1-carboxylate | (S)-tert-butyl-3-methylpiperazine-1-carboxylate | 1,1-dimethylethyl(3s)-3-methyl-1-piperazinecarboxylate | FMLPQHJYUZTHQS-QMMMGPOBSA-N | 4-boc-2-(s)-methyl-piperazine | (3S)-3-Methylpiperazine-1-carboxyli

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant involved in the synthesis of biologically activy molecules including: CCR5 antagonists with anti-HIV-1 activity; Opioid receptor antagonists; Human growth hormone secretagogue receptor antagonists for treatment of obesity; Fatty acid oxidation inhibitors

Specifications

Synonyms

(3S)-tert-butyl-3-methylpiperazine-1-carboxylate | (S)-tert-butyl-3-methylpiperazine-1-carboxylate | 1, 1-dimethylethyl(3s)-3-methyl-1-piperazinecarboxylate | FMLPQHJYUZTHQS-QMMMGPOBSA-N | 4-boc-2-(s)-methyl-piperazine | (3S)-3-Methylpiperazine-1-carboxyli

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764671
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764671
• Canonical Smiles: CC1CN(CCN1)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl (3S)-3-methylpiperazine-1-carboxylate
• InChIKey: FMLPQHJYUZTHQS-QMMMGPOBSA-N
• INCHI: 1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
• Isomeric SMILES: C[C@H]1CN(CCN1)C(=O)OC(C)(C)C
• WGK Germany: 3
• Molecular Weight: 200.28
• Reaxy-Rn: 6138214
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6138214&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Carbamic acid ester - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 38-41℃
• Molecular Weight: 200.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.152 Da
• Monoisotopic Mass: 200.152 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1