DPPE fumarate - ≥98% , CAS No.1185241-83-1

CAS: 1185241-83-1 Cat. No.: D286652 Molecular Weight: 399.5 PubChem CID: 45073473

GRADE & PURITY ≥98%

Synonyms

N,N-Diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine fumarate | 2-(4-benzylphenoxy)-N,N-diethylethanamine fumarate

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N, N-Diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine fumarate | 2-(4-benzylphenoxy)-N, N-diethylethanamine fumarate

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Binds with high affinity to the antiestrogen binding site but not to the estrogen receptor. Induces of sterol accumulation in MCF7 cells. An inhibitor of histamine binding at the intracellular histamine (Hlc) site.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770538
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770538
• Canonical Smiles: CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2.C(=CC(=O)O)C(=O)O
• IUPAC Name: 2-(4-benzylphenoxy)-N,N-diethylethanamine;(E)-but-2-enedioic acid
• InChIKey: ZOOMDYHTGZSGDD-WLHGVMLRSA-N
• INCHI: 1S/C19H25NO.C4H4O4/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;5-3(6)1-2-4(7)8/h5-13H,3-4,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• Isomeric SMILES: CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 45073473
• Molecular Weight: 399.5

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: Phenoxy compounds Phenol ethers Alkyl aryl ethers Unsaturated fatty acids Dicarboxylic acids and derivatives Trialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acid - Fatty acyl - Tertiary aliphatic amine - Tertiary amine - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic 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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 39.95, Max Conc. mM: 100
• Molecular Weight: 399.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 399.205 Da
• Monoisotopic Mass: 399.205 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 369.000
• 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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