MDL 72527 - ≥97% , CAS No.93565-01-6

CAS: 93565-01-6 Cat. No.: M287854 Molecular Weight: 265.23 EC Number: 663-544-3 PubChem CID: 3035046

GRADE & PURITY ≥97%

Synonyms

FT-0732900 | mdl 72527 | MFCD13152261 | MDL 72527 (dihydrochloride) | MDL-72527 | UNII-1YVR349GN4 | DS-2332 | N,N'-Bis(2,3-butadienyl)-1,4-butanediamine dihydrochloride | N1,N4-Di-2,3-butadienyl-1,4-butanediamine dihydrochloride | EX-A1094 | MDL 72527, >=

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

FT-0732900 | mdl 72527 | MFCD13152261 | MDL 72527 (dihydrochloride) | MDL-72527 | UNII-1YVR349GN4 | DS-2332 | N, N'-Bis(2, 3-butadienyl)-1, 4-butanediamine dihydrochloride | N1, N4-Di-2, 3-butadienyl-1, 4-butanediamine dihydrochloride | EX-A1094 | MDL 72527, >=

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Polyamine oxidase (POA) inhibitor. Does not inhibit monoamine oxidase or D-Amino acid oxidase. Displays anticancer and neuroprotective activityin vivo.

Storage

Protected from light, 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

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C=C=CCNCCCCNCC=C=C.Cl.Cl
• InChIKey: ITVRWVVFVHINOH-UHFFFAOYSA-N
• INCHI: 1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H
• Isomeric SMILES: C=C=CCNCCCCNCC=C=C.Cl.Cl
• PubChem CID: 3035046
• Molecular Weight: 265.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Dialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Dialkylamines
• Alternative Parents: Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary aliphatic amine - Hydrocarbon derivative - Hydrochloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
• 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

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PAOX Tchem Polyamine oxidase (84 Activities)

Discover Target: PAOX

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMOX Tchem Spermine oxidase (58 Activities)

Discover Target: SMOX

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 26.52, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 19.89, Max Conc. mM: 75
• Sensitivity: light and moisture sensitive
• Molecular Weight: 265.220 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 264.116 Da
• Monoisotopic Mass: 264.116 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 184.000
• 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: 3

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