6-(oxan-4-yloxy)pyridine-2-carbaldehyde

• ChemBase ID: 101391
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: n1c(OC2CCOCC2)cccc1C=O
• Canonical SMILES: O=Cc1cccc(n1)OC1CCOCC1
• InChI: InChI=1S/C11H13NO3/c13-8-9-2-1-3-11(12-9)15-10-4-6-14-7-5-10/h1-3,8,10H,4-7H2
• InChIKey: SBTGZJPHUYLRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxan-4-yloxy)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(oxan-4-yloxy)pyridine-2-carbaldehyde
• Synonyms: 6-(tetrahydropyran-4-yloxy)pyridine-2-carbaldehyde

Database IDs

• CAS Number: 898289-54-8
• MDL Number: MFCD12198111
• PubChem SID: 162088524
• PubChem CID: 45594294

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5405619
• LogD (pH = 7.4): 1.5405909
• Log P: 1.5405912
• Molar Refractivity: 55.3521 cm^3
• Polarizability: 21.20591 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%