6-(oxan-4-yloxy)pyridine-3-carbaldehyde

• ChemBase ID: 77470
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: n1cc(ccc1OC1CCOCC1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C11H13NO3/c13-8-9-1-2-11(12-7-9)15-10-3-5-14-6-4-10/h1-2,7-8,10H,3-6H2
• InChIKey: ZQQOWSDTLFHTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxan-4-yloxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(oxan-4-yloxy)pyridine-3-carbaldehyde
• Synonyms: 6-(tetrahydropyran-4-yloxy)nicotinaldehyde; 6-(Tetrahydro-2H-pyran-4-yloxy)pyridine-3-carboxaldehyde; 6-(Tetrahydro-2H-pyran-4-yloxy)nicotinaldehyde 97%

Database IDs

• CAS Number: 910036-95-2
• MDL Number: MFCD09817493
• PubChem SID: 162042342
• PubChem CID: 24229577

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8659988
• LogD (pH = 7.4): 0.8660475
• Log P: 0.8660481
• Molar Refractivity: 55.7373 cm^3
• Polarizability: 21.200798 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66.5-68°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%