6-(propan-2-yloxy)pyridine-3-carbaldehyde

• ChemBase ID: 795744
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1c(cnc(c1)OC(C)C)C=O
• Canonical SMILES: O=Cc1ccc(nc1)OC(C)C
• InChI: InChI=1S/C9H11NO2/c1-7(2)12-9-4-3-8(6-11)5-10-9/h3-7H,1-2H3
• InChIKey: BNNHZEKFKMAUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-isopropoxypyridine-3-carbaldehyde
• Synonyms: 6-Isopropoxynicotinaldehyde

Database IDs

• CAS Number: 884495-35-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6781949
• LogD (pH = 7.4): 1.6782444
• Log P: 1.678245
• Molar Refractivity: 46.4292 cm^3
• Polarizability: 17.532915 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%