2-(azetidin-3-yl)-6-fluoropyridine dihydrochloride

• ChemBase ID: 796798
• Molecular Formular: C8H11Cl2FN2
• Molecular Mass: 225.0907432
• Monoisotopic Mass: 224.02833194
• SMILES: Cl.Cl.n1c(cccc1F)C1CNC1
• Canonical SMILES: Fc1cccc(n1)C1CNC1.Cl.Cl
• InChI: InChI=1S/C8H9FN2.2ClH/c9-8-3-1-2-7(11-8)6-4-10-5-6;;/h1-3,6,10H,4-5H2;2*1H
• InChIKey: MEPGZVIMTIRTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)-6-fluoropyridine dihydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yl)-6-fluoropyridine dihydrochloride
• Synonyms: 2-(Azetidin-3-yl)-6-fluoropyridine dihydrochloride

Database IDs

• CAS Number: 1260828-79-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2384331
• LogD (pH = 7.4): -1.2350966
• Log P: 0.94983166
• Molar Refractivity: 40.6453 cm^3
• Polarizability: 15.342852 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%