2-(4-iodobutoxy)oxane

• ChemBase ID: 171671
• Molecular Formular: C9H17IO2
• Molecular Mass: 284.13455
• Monoisotopic Mass: 284.02732778
• SMILES: ICCCCOC1CCCCO1
• Canonical SMILES: ICCCCOC1CCCCO1
• InChI: InChI=1S/C9H17IO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2
• InChIKey: GTUOMTZFCNDDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodobutoxy)oxane
• IUPAC Traditional name: 2-(4-iodobutoxy)oxane
• Synonyms: 1-Iodo-4-(2-tetrahydropyranyloxy)butane; Tetrahydro-2-(4-iodobutoxy)-2H-pyran; 4-Iodobutyl Tetrahydropyranyl Ether

Database IDs

• CAS Number: 41049-30-3
• PubChem SID: 164227581
• PubChem CID: 11108838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8827019
• LogD (pH = 7.4): 2.8827019
• Log P: 2.8827019
• Molar Refractivity: 58.1315 cm^3
• Polarizability: 23.021286 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

DETAILS

Toronto Research Chemicals - I693900

Used in the preparation of indoloylguanidine derivatives as Na+/H+ exchanger inhibitors.