2-(azetidin-3-yl)-5-fluoropyridine dihydrochloride

• ChemBase ID: 795712
• Molecular Formular: C8H11Cl2FN2
• Molecular Mass: 225.0907432
• Monoisotopic Mass: 224.02833194
• SMILES: Cl.Cl.n1c(ccc(c1)F)C1CNC1
• Canonical SMILES: Fc1ccc(nc1)C1CNC1.Cl.Cl
• InChI: InChI=1S/C8H9FN2.2ClH/c9-7-1-2-8(11-5-7)6-3-10-4-6;;/h1-2,5-6,10H,3-4H2;2*1H
• InChIKey: WRDFIMBQTVGGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)-5-fluoropyridine dihydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yl)-5-fluoropyridine dihydrochloride
• Synonyms: 2-(Azetidin-3-yl)-5-fluoropyridine dihydrochloride

Database IDs

• CAS Number: 1260816-07-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6325147
• LogD (pH = 7.4): -1.6301358
• Log P: 0.555901
• Molar Refractivity: 39.6306 cm^3
• Polarizability: 15.342994 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%