6-[5-(azetidin-2-ylmethoxy)pyridin-3-yl]hex-5-yn-1-ol

• ChemBase ID: 129389
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: OCCCCC#Cc1cc(cnc1)OCC1CCN1
• Canonical SMILES: OCCCCC#Cc1cncc(c1)OCC1CCN1
• InChI: InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2
• InChIKey: WONBUILDJNKYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(azetidin-2-ylmethoxy)pyridin-3-yl]hex-5-yn-1-ol
• IUPAC Traditional name: sazetidine A
• Synonyms: Sazetidine A

Database IDs

• CAS Number: 820231-95-6
• PubChem SID: 162223683
• PubChem CID: 11368969
• Wikipedia Title: Sazetidine_A

CALCULATED PROPERTIES

• Acid pKa: 16.795097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1447165
• LogD (pH = 7.4): -1.2571129
• Log P: 1.0659933
• Molar Refractivity: 72.0601 cm^3
• Polarizability: 28.83228 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true