5-Benzyloxy-2-(1-piperazinyl)pyrimidine - ≥95% , CAS No.87789-61-5

CAS: 87789-61-5 Cat. No.: B352315 Molecular Weight: 270.33

GRADE & PURITY ≥95%

Synonyms

AKOS016000805 | Maybridge2_000099 | FT-0663009 | NGCDQKNRWBVNTI-UHFFFAOYSA-N | SCHEMBL8106889 | 5-phenylmethoxy-2-piperazin-1-ylpyrimidine | 5-(benzyloxy)-2-piperazinopyrimidine | IDI1_001139 | 5-Phenylmethoxy-2-(1-piperazinyl)pyrimidine | HMS1303E11 | 5-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

5-Benzyloxy-2-(1-piperazinyl)pyrimidine is an intermediate used in the preparation of CNS agents.

Specifications

Synonyms

AKOS016000805 | Maybridge2_000099 | FT-0663009 | NGCDQKNRWBVNTI-UHFFFAOYSA-N | SCHEMBL8106889 | 5-phenylmethoxy-2-piperazin-1-ylpyrimidine | 5-(benzyloxy)-2-piperazinopyrimidine | IDI1_001139 | 5-Phenylmethoxy-2-(1-piperazinyl)pyrimidine | HMS1303E11 | 5-

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762197
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762197
• Canonical Smiles: C1CN(CCN1)C2=NC=C(C=N2)OCC3=CC=CC=C3
• IUPAC Name: 5-phenylmethoxy-2-piperazin-1-ylpyrimidine
• InChIKey: NGCDQKNRWBVNTI-UHFFFAOYSA-N
• INCHI: 1S/C15H18N4O/c1-2-4-13(5-3-1)12-20-14-10-17-15(18-11-14)19-8-6-16-7-9-19/h1-5,10-11,16H,6-9,12H2
• Isomeric SMILES: C1CN(CCN1)C2=NC=C(C=N2)OCC3=CC=CC=C3
• Molecular Weight: 270.33
• Reaxy-Rn: 5347133
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5347133&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: N-arylpiperazines
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

• Melt Point(°C): 94-97°C
• Molecular Weight: 270.330 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 270.148 Da
• Monoisotopic Mass: 270.148 Da
• Topological Polar Surface Area: 50.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 269.000
• 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