(R)-5-(Oxiran-2-ylmethoxy)quinoline - ≥95% , CAS No.145679-40-9

CAS: 145679-40-9 Cat. No.: R1048591 Molecular Weight: 201.22 PubChem CID: 11735808

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(O1)COC2=CC=CC3=C2C=CC=N3
• IUPAC Name: 5-[[(2R)-oxiran-2-yl]methoxy]quinoline
• InChIKey: MMRYHBTWIHLITG-SECBINFHSA-N
• INCHI: 1S/C12H11NO2/c1-4-11-10(3-2-6-13-11)12(5-1)15-8-9-7-14-9/h1-6,9H,7-8H2/t9-/m1/s1
• Isomeric SMILES: C1[C@@H](O1)COC2=CC=CC3=C2C=CC=N3
• PubChem CID: 11735808
• Molecular Weight: 201.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Benzenoids Heteroaromatic compounds Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Oxirane - Dialkyl ether - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 201.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.079 Da
• Monoisotopic Mass: 201.079 Da
• Topological Polar Surface Area: 34.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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