7-Chloro-4-quinolinyl methyl(phenyl)carbamate , CAS No.431935-03-4

CAS: 431935-03-4 Cat. No.: C1223631 Molecular Weight: 312.7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C1=CC=CC=C1)C(=O)OC2=C3C=CC(=CC3=NC=C2)Cl
• IUPAC Name: (7-chloroquinolin-4-yl) N-methyl-N-phenylcarbamate
• InChIKey: MCPSAWKMMXHAAK-UHFFFAOYSA-N
• INCHI: 1S/C17H13ClN2O2/c1-20(13-5-3-2-4-6-13)17(21)22-16-9-10-19-15-11-12(18)7-8-14(15)16/h2-11H,1H3
• Molecular Weight: 312.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Chloroquinolines Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylcarbamic acid ester - Haloquinoline - Chloroquinoline - Quinoline - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 312.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 312.067 Da
• Monoisotopic Mass: 312.067 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 387.000
• 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