1-Boc-3-M-tolylpiperazine - ≥95% , CAS No.886766-73-0

CAS: 886766-73-0 Cat. No.: B1013842 Molecular Weight: 276.370

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C2CN(CCN2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 3-(3-methylphenyl)piperazine-1-carboxylate
• InChIKey: IKBHBWSKAGCUHE-UHFFFAOYSA-N
• INCHI: 1S/C16H24N2O2/c1-12-6-5-7-13(10-12)14-11-18(9-8-17-14)15(19)20-16(2,3)4/h5-7,10,14,17H,8-9,11H2,1-4H3
• Molecular Weight: 276.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Piperazine carboxylic acids Toluenes Aralkylamines Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Piperazine-1-carboxylic acid - Toluene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• 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: 338.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1