GRADE & PURITY ≥98%

Synonyms

N-[(1-Methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-imidazo[1,2-b]pyridazin-6-amine | 2,3,6,7-Tetrahydro-1H,5H-benzo(ij)quinolizine-9-carboxaldehyde | 9-FORMYL-2,3,6,7-TETRAHYDRO-1H,5H-BENZO(IJ)QUINOLIZINE | InChI=1/C13H15NO/c15-9-10-7-11-3-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-[(1-Methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-imidazo[1, 2-b]pyridazin-6-amine | 2, 3, 6, 7-Tetrahydro-1H, 5H-benzo(ij)quinolizine-9-carboxaldehyde | 9-FORMYL-2, 3, 6, 7-TETRAHYDRO-1H, 5H-BENZO(IJ)QUINOLIZINE | InChI=1/C13H15NO/c15-9-10-7-11-3-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187141
• Canonical Smiles: C1CC2=CC(=CC3=C2N(C1)CCC3)C=O
• IUPAC Name: 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde
• InChIKey: XIIVBURSIWWDEO-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO/c15-9-10-7-11-3-1-5-14-6-2-4-12(8-10)13(11)14/h7-9H,1-6H2
• Isomeric SMILES: C1CC2=CC(=CC3=C2N(C1)CCC3)C=O
• RTECS: DK1480000
• Molecular Weight: 201.27
• Reaxy-Rn: 178538
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=178538&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Dialkylarylamines Aryl-aldehydes Aralkylamines Benzenoids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aryl-aldehyde - Aralkylamine - Benzenoid - Tertiary amine - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Melt Point(°C): 83 °C
• Molecular Weight: 201.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 201.115 Da
• Monoisotopic Mass: 201.115 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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: 1