3-(azetidin-3-yloxy)pyridine dihydrochloride

• ChemBase ID: 46072
• Molecular Formular: C8H12Cl2N2O
• Molecular Mass: 223.09968
• Monoisotopic Mass: 222.03266837
• SMILES: N1CC(Oc2cnccc2)C1.Cl.Cl
• Canonical SMILES: N1CC(C1)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H10N2O.2ClH/c1-2-7(4-9-3-1)11-8-5-10-6-8;;/h1-4,8,10H,5-6H2;2*1H
• InChIKey: ZYMCDKCROLDTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidin-3-yloxy)pyridine dihydrochloride
• IUPAC Traditional name: 3-(azetidin-3-yloxy)pyridine dihydrochloride
• Synonyms: 3-(3-Azetidinyloxy)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD18089813
• PubChem SID: 162050835
• PubChem CID: 56829607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7560794
• LogD (pH = 7.4): -1.0346785
• Log P: 0.12174083
• Molar Refractivity: 40.7899 cm^3
• Polarizability: 16.42691 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