5-(azetidin-3-yloxy)isoquinoline

• ChemBase ID: 799097
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1cc2c(c(c1)OC1CNC1)ccnc2
• Canonical SMILES: N1CC(C1)Oc1cccc2c1ccnc2
• InChI: InChI=1S/C12H12N2O/c1-2-9-6-13-5-4-11(9)12(3-1)15-10-7-14-8-10/h1-6,10,14H,7-8H2
• InChIKey: ZSRJOTNQPULKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yloxy)isoquinoline
• IUPAC Traditional name: 5-(azetidin-3-yloxy)isoquinoline
• Synonyms: 5-(azetidin-3-yloxy)isoquinoline

Database IDs

• CAS Number: 780021-95-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7692562
• LogD (pH = 7.4): -0.0726542
• Log P: 1.1112176
• Molar Refractivity: 57.2401 cm^3
• Polarizability: 23.98089 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%