1-(3-Ethoxy-4-nitrophenyl)piperazine - ≥95% , CAS No.1089280-28-3

CAS: 1089280-28-3 Cat. No.: E1259581 Formula: C₁₂H₁₇N₃O₃ Peso molecolare: 251.28 Numero EC: 193-758-8 PubChem CID: 59452580

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC1=C(C=CC(=C1)N2CCNCC2)[N+](=O)[O-]

IUPAC Name

1-(3-ethoxy-4-nitrophenyl)piperazine

InChIKey

AFYYDDWMIXLCNV-UHFFFAOYSA-N

INCHI

1S/C12H17N3O3/c1-2-18-12-9-10(3-4-11(12)15(16)17)14-7-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3

Isomeri SMILES

CCOC1=C(C=CC(=C1)N2CCNCC2)[N+](=O)[O-]

PubChem CID

59452580

Peso molecolare

251.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrophenyl ethers Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Dialkylamines Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrophenyl ether - Aminophenyl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Tertiary amine - Secondary aliphatic amine - Ether - Organic oxoazanium - Azacycle - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 251.280 g/mol
• XLogP3: 1.600
• 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: 70.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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