5-(oxiran-2-ylmethoxy)quinoline

• ChemBase ID: 175981
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C1(COc2c3c(ccc2)nccc3)CO1
• Canonical SMILES: c1cnc2c(c1)c(OCC1CO1)ccc2
• InChI: 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
• InChIKey: MMRYHBTWIHLITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxiran-2-ylmethoxy)quinoline
• IUPAC Traditional name: 5-(oxiran-2-ylmethoxy)quinoline
• Synonyms: 5-[(2R)-2-Oxiranylmethoxy]-quinoline; (R)-5-Oxiranylmethoxyquinoline

Database IDs

• CAS Number: 145679-40-9
• PubChem SID: 164231891
• PubChem CID: 11217899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7057755
• LogD (pH = 7.4): 1.8129222
• Log P: 1.8144958
• Molar Refractivity: 55.1872 cm^3
• Polarizability: 23.119701 Å^3
• Polar Surface Area: 34.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - O847085

Used in the preparation of piperidine derivatives.