NSC305787 (hydrochloride) - ≥98% , CAS No.53868-26-1

CAS: 53868-26-1 Cat. No.: N994714 Molecular Weight: 481.900

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCNC(C1)C(C2=CC(=NC3=C2C=C(C=C3Cl)Cl)C45CC6CC(C4)CC(C6)C5)O.Cl
• IUPAC Name: [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride
• InChIKey: JQALIVSYOXLOBE-UHFFFAOYSA-N
• INCHI: 1S/C25H30Cl2N2O.ClH/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25;/h8-10,14-16,21,24,28,30H,1-7,11-13H2;1H
• Molecular Weight: 481.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 4-quinolinemethanols

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 4-quinolinemethanols
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-quinolinemethanols
• Alternative Parents: Chloroquinolines Aralkylamines Pyridines and derivatives Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-quinolinemethanol - Haloquinoline - Chloroquinoline - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Azacycle - Secondary aliphatic amine - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic alcohol - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-quinolinemethanols. These are organoheterocyclic compounds containing a quinoline moiety substituted at the 4-position with a methanol.
• 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: 481.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 480.15 Da
• Monoisotopic Mass: 480.15 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 603.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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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