8-(azetidin-3-yloxy)-5-chloroquinoline

• ChemBase ID: 45956
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c12c(c(ccc1OC1CNC1)Cl)cccn2
• Canonical SMILES: Clc1ccc(c2c1cccn2)OC1CNC1
• InChI: InChI=1S/C12H11ClN2O/c13-10-3-4-11(16-8-6-14-7-8)12-9(10)2-1-5-15-12/h1-5,8,14H,6-7H2
• InChIKey: IQXLGNVXBLRNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(azetidin-3-yloxy)-5-chloroquinoline
• IUPAC Traditional name: 8-(azetidin-3-yloxy)-5-chloroquinoline
• Synonyms: 8-(3-Azetidinyloxy)-5-chloroquinoline

Database IDs

• MDL Number: MFCD13559908
• PubChem SID: 162050719
• PubChem CID: 53410308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71259665
• LogD (pH = 7.4): 0.9567054
• Log P: 2.1011126
• Molar Refractivity: 61.6729 cm^3
• Polarizability: 25.814291 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