8-(azetidin-3-yloxy)quinoline

• ChemBase ID: 46073
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c2ncccc2ccc1)OC1CNC1
• Canonical SMILES: N1CC(C1)Oc1cccc2c1nccc2
• InChI: InChI=1S/C12H12N2O/c1-3-9-4-2-6-14-12(9)11(5-1)15-10-7-13-8-10/h1-6,10,13H,7-8H2
• InChIKey: MRLONZGAOYTKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(azetidin-3-yloxy)quinoline
• IUPAC Traditional name: 8-(azetidin-3-yloxy)quinoline
• Synonyms: 3-Azetidinyl 8-quinolinyl ether

Database IDs

• MDL Number: MFCD13559975
• PubChem SID: 162050836
• PubChem CID: 53409708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3209455
• LogD (pH = 7.4): 0.34727255
• Log P: 1.4970679
• Molar Refractivity: 56.8681 cm^3
• Polarizability: 23.988419 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false