1,6-naphthyridin-5-yl trifluoromethanesulfonate

• ChemBase ID: 61491
• Molecular Formular: C9H5F3N2O3S
• Molecular Mass: 278.2078096
• Monoisotopic Mass: 277.99729769
• SMILES: c1ccc2c(n1)ccnc2OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1nccc2c1cccn2
• InChI: InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H
• InChIKey: JEFYTZPTJXLZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-naphthyridin-5-yl trifluoromethanesulfonate
• IUPAC Traditional name: 1,6-naphthyridin-5-yl trifluoromethanesulfonate
• Synonyms: 1,6-Naphthyridin-5-yl trifluoromethanesulfonate

Database IDs

• CAS Number: 909649-09-8
• MDL Number: MFCD08567948
• PubChem SID: 162027232
• PubChem CID: 44890805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7034616
• LogD (pH = 7.4): 2.7182045
• Log P: 2.718396
• Molar Refractivity: 53.3197 cm^3
• Polarizability: 22.235481 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false