2-(4-Diphenylmethyl-1-piperazinyl)ethyl Acetoacetate Oxalate - ≥95% , CAS No.1261268-85-2

CAS: 1261268-85-2 Cat. No.: E692521 Molecular Weight: 470.5 PubChem CID: 71432789

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: NULL

Names and Identifiers

• Canonical Smiles: CC(=O)CC(=O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O
• IUPAC Name: 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate;oxalic acid
• InChIKey: VGYLHXBAEHXIPS-UHFFFAOYSA-N
• INCHI: 1S/C23H28N2O3.C2H2O4/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21;3-1(4)2(5)6/h2-11,23H,12-18H2,1H3;(H,3,4)(H,5,6)
• Isomeric SMILES: CC(=O)CC(=O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O
• PubChem CID: 71432789
• Molecular Weight: 470.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-alkylpiperazines Fatty acid esters Beta-keto acids and derivatives Aralkylamines Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Trialkylamines Ketones Carboxylic acid esters Amino acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Diphenylmethane - Beta-keto acid - Aralkylamine - N-alkylpiperazine - Fatty acid ester - 1,4-diazinane - Dicarboxylic acid or derivatives - Fatty acyl - 1,3-dicarbonyl compound - Piperazine - Keto acid - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Ketone - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Molecular Weight: 470.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 470.205 Da
• Monoisotopic Mass: 470.205 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 544.000
• 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: 2

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