2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol - ≥95% , CAS No.5521-38-0

CAS: 5521-38-0 Cat. No.: N193887 Molecular Weight: 251.28

GRADE & PURITY ≥95%

Synonyms

J-505854 | 1-Piperazineethanol, 4-(4-nitrophenyl)- | SCHEMBL2717022 | 2-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-ol | A830529 | DTXSID10377210 | 2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol | AKOS000294481 | V10250 | 4-(4-nitrophenyl)-1-piperazine-ethanol |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-505854 | 1-Piperazineethanol, 4-(4-nitrophenyl)- | SCHEMBL2717022 | 2-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-ol | A830529 | DTXSID10377210 | 2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol | AKOS000294481 | V10250 | 4-(4-nitrophenyl)-1-piperazine-ethanol |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
• InChIKey: WVNPWSRYQDRSIS-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2
• Isomeric SMILES: C1CN(CCN1CCO)C2=CC=C(C=C2)[N+](=O)[O-]
• Molecular Weight: 251.28
• Reaxy-Rn: 620916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=620916&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 Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds N-alkylpiperazines Trialkylamines 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alkanolamine - Organic oxoazanium - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Amine - Organic zwitterion - Alcohol - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 251.280 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 251.127 Da
• Monoisotopic Mass: 251.127 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 266.000
• 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