(R)-tert-Butyl 2-benzylpiperazine-1-carboxylate - ≥97% , CAS No.947684-78-8

CAS: 947684-78-8 Cat. No.: R196021 Molecular Weight: 276.37 EC Number: 183-282-9

GRADE & PURITY ≥97%

Synonyms

MFCD07772094 | (R)-tert-butyl2-benzylpiperazine-1-carboxylate | DTXSID90647569 | (R)-tert-butyl 2-benzylpiperazine-1-carboxylate | (R)-1-BOC-2-BENZYLPIPERAZINE | (R)-1-Boc-2-benzyl-piperazine | 1-Piperazinecarboxylicacid,2-(phenylmethyl)-,1,1-dimethylethy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD07772094 | (R)-tert-butyl2-benzylpiperazine-1-carboxylate | DTXSID90647569 | (R)-tert-butyl 2-benzylpiperazine-1-carboxylate | (R)-1-BOC-2-BENZYLPIPERAZINE | (R)-1-Boc-2-benzyl-piperazine | 1-Piperazinecarboxylicacid, 2-(phenylmethyl)-, 1, 1-dimethylethy

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769857
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769857
• Canonical Smiles: CC(C)(C)OC(=O)N1CCNCC1CC2=CC=CC=C2
• IUPAC Name: tert-butyl (2R)-2-benzylpiperazine-1-carboxylate
• InChIKey: QKUHUJCLUFLGCI-CQSZACIVSA-N
• INCHI: 1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCNC[C@H]1CC2=CC=CC=C2
• Molecular Weight: 276.37
• Reaxy-Rn: 11246877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11246877&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: Aralkylamines Benzene and substituted derivatives Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic 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

• Molecular Weight: 276.370 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 276.184 Da
• Monoisotopic Mass: 276.184 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 319.000
• 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