WAY-299375 - ≥98% , CAS No.1005086-69-0

CAS: 1005086-69-0 Cat. No.: W416798 Summenformel: C₁₇H₁₆N₂ Molekulargewicht: 248.32 PubChem CID: 3136293

GRADE & PURITY ≥98%

Synonyms

4-(Pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

epoxide hydrolase (sEH) inhibitor

Specifications

Synonyme

4-(Pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.93

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

504762472

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762472

Kanonisches Lächeln

C1C=CC2C1C(NC3=CC=CC=C23)C4=CN=CC=C4

IUPAC Name

4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

InChIKey

XHRJZONPWDDNHS-UHFFFAOYSA-N

INCHI

1S/C17H16N2/c1-2-9-16-14(6-1)13-7-3-8-15(13)17(19-16)12-5-4-10-18-11-12/h1-7,9-11,13,15,17,19H,8H2

Isomere SMILES

C1C=CC2C1C(NC3=CC=CC=C23)C4=CN=CC=C4

PubChem CID

3136293

Molekulargewicht

248.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 248.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 248.131 Da
• Monoisotopic Mass: 248.131 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1