Tert-butyl 4-(4-methoxyphenyl)piperazine-1-carboxylate - ≥95% , CAS No.185460-26-8

CAS: 185460-26-8 Cat. No.: T1012284 Molecular Weight: 292.370 EC Number: 880-683-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC
• IUPAC Name: tert-butyl 4-(4-methoxyphenyl)piperazine-1-carboxylate
• InChIKey: ZKFRRJHIJQRWNW-UHFFFAOYSA-N
• INCHI: 1S/C16H24N2O3/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-5-7-14(20-4)8-6-13/h5-8H,9-12H2,1-4H3
• Molecular Weight: 292.370

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: N-arylpiperazines Piperazine carboxylic acids Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Carbamate esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Piperazine-1-carboxylic acid - Methoxyaniline - Aminophenyl ether - Phenol ether - Phenoxy compound - Methoxybenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - 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: 292.370 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.179 Da
• Monoisotopic Mass: 292.179 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 338.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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