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

CAS: 1221401-95-1 Cat. No.: B287672 Molecular Weight: 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

Synonyms

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

Specifications & Purity

≥99%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488201800
• Canonical Smiles: 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-
• Isomeric SMILES: C1CN(CCN1CCCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 56972150
• Molecular Weight: 456.48

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 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
• 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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 45.65, Max Conc. mM: 100
• Molecular Weight: 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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