2-(azetidin-3-yl)quinoline dihydrochloride

• ChemBase ID: 796180
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: Cl.Cl.c1cc2c(cc1)ccc(n2)C1CNC1
• Canonical SMILES: N1CC(C1)c1ccc2c(n1)cccc2.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c1-2-4-11-9(3-1)5-6-12(14-11)10-7-13-8-10;;/h1-6,10,13H,7-8H2;2*1H
• InChIKey: KTRJVZSWODVJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)quinoline dihydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yl)quinoline dihydrochloride
• Synonyms: 2-(Azetidin-3-yl)quinoline dihydrochloride

Database IDs

• CAS Number: 1236861-65-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4043387
• LogD (pH = 7.4): -0.427772
• Log P: 1.7885262
• Molar Refractivity: 55.4924 cm^3
• Polarizability: 23.285625 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%