Benzyl 4-(4-bromophenyl)piperazine-1-carboxylate - ≥98% , CAS No.1150271-33-2

CAS: 1150271-33-2 Cat. No.: B179656 Molecular Weight: 375.3

GRADE & PURITY ≥98%

Synonyms

FT-0757996 | BENZYL4-(4-BROMOPHENYL)PIPERAZINE-1-CARBOXYLATE | EN300-7366238 | A893998 | 1150271-33-2 | AWB27133 | BENZYL 4-(4-BROMOPHENYL)PIPERAZINE-1-CARBOXYLATE | SCHEMBL975238 | MFCD12026064 | AOCMGNPEKPFTEC-UHFFFAOYSA-N | BS-19415 | E71463 | 4-(4-bro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0757996 | BENZYL4-(4-BROMOPHENYL)PIPERAZINE-1-CARBOXYLATE | EN300-7366238 | A893998 | 1150271-33-2 | AWB27133 | BENZYL 4-(4-BROMOPHENYL)PIPERAZINE-1-CARBOXYLATE | SCHEMBL975238 | MFCD12026064 | AOCMGNPEKPFTEC-UHFFFAOYSA-N | BS-19415 | E71463 | 4-(4-bro

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=C(C=C2)Br)C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl 4-(4-bromophenyl)piperazine-1-carboxylate
• InChIKey: AOCMGNPEKPFTEC-UHFFFAOYSA-N
• INCHI: 1S/C18H19BrN2O2/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)23-14-15-4-2-1-3-5-15/h1-9H,10-14H2
• Isomeric SMILES: C1CN(CCN1C2=CC=C(C=C2)Br)C(=O)OCC3=CC=CC=C3
• Molecular Weight: 375.3
• Reaxy-Rn: 20982203
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20982203&ln=

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 Benzyloxycarbonyls Piperazine carboxylic acids Dialkylarylamines Aniline and substituted anilines Bromobenzenes Aryl bromides Carbamate esters Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzyloxycarbonyl - Piperazine-1-carboxylic acid - Dialkylarylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Organobromide - Organohalogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 375.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 374.063 Da
• Monoisotopic Mass: 374.063 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 371.000
• 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