LX-6171 , CAS No.914808-66-5

CAS: 914808-66-5 Cat. No.: L1274682 PubChem CID: 15950717

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)C2=CC=C(C=C2)C3=CC(=CC=C3)Cl)C4=NC=CC=N4
• IUPAC Name: [4-(3-chlorophenyl)phenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
• InChIKey: VHTIWIZIPOXSNP-UHFFFAOYSA-N
• INCHI: 1S/C22H20ClN3O/c23-20-4-1-3-19(15-20)16-5-7-17(8-6-16)21(27)18-9-13-26(14-10-18)22-24-11-2-12-25-22/h1-8,11-12,15,18H,9-10,13-14H2
• Isomeric SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)C3=CC(=CC=C3)Cl)C4=NC=CC=N4
• Alternate CAS: 914808-66-5
• PubChem CID: 15950717

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Alkyl-phenylketones Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aminopyrimidines and derivatives Piperidines Gamma-amino ketones Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorinated biphenyl - Alkyl-phenylketone - Phenylketone - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Benzoyl - Aminopyrimidine - Chlorobenzene - Halobenzene - Gamma-aminoketone - Pyrimidine - Piperidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Ketone - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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: 377.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 377.129 Da
• Monoisotopic Mass: 377.129 Da
• Topological Polar Surface Area: 46.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 480.000
• 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