BP 554 maleate - ≥99%(HPLC) , CAS No.1221401-95-1

CAS: 1221401-95-1 Cat. No.: B287672 Peso molecular: 456.48 PubChem CID: 56972150

GRADE & PURITY ≥99%(HPLC)

Synonyms

1-[3-(3,4-Methylenedioxyphenoxy)propyl]-4-phenyl-piperazine maleate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

1-[3-(3, 4-Methylenedioxyphenoxy)propyl]-4-phenyl-piperazine maleate

Especificaciones y pureza

≥99%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488201800
• Sonrisas canónicas: C1CN(CCN1CCCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-4-phenylpiperazine;(Z)-but-2-enedioic acid
• InChIKey: NBCXNOHQTALBRA-BTJKTKAUSA-N
• INCHI: 1S/C20H24N2O3.C4H4O4/c1-2-5-17(6-3-1)22-12-10-21(11-13-22)9-4-14-23-18-7-8-19-20(15-18)25-16-24-19;5-3(6)1-2-4(7)8/h1-3,5-8,15H,4,9-14,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isómeros SMILES: C1CN(CCN1CCCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 56972150
• Peso molecular: 456.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzodioxoles Aniline and substituted anilines Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Unsaturated fatty acids Dicarboxylic acids and derivatives Trialkylamines Acetals Carboxylic acids Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzodioxole - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acyl - Fatty acid - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 45.65, Max Conc. mM: 100
• Peso molecular: 456.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 456.19 Da
• Monoisotopic Mass: 456.19 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 513.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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