3-(propan-2-yl)pyridine-2-carbaldehyde

• ChemBase ID: 814561
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1ccnc(c1C(C)C)C=O
• Canonical SMILES: O=Cc1ncccc1C(C)C
• InChI: InChI=1S/C9H11NO/c1-7(2)8-4-3-5-10-9(8)6-11/h3-7H,1-2H3
• InChIKey: IDULKRZSZVQVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 3-isopropylpyridine-2-carbaldehyde
• Synonyms: 3-isopropylpicolinaldehyde

Database IDs

• CAS Number: 780800-74-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3761442
• LogD (pH = 7.4): 2.3874815
• Log P: 2.387628
• Molar Refractivity: 44.2907 cm^3
• Polarizability: 16.775188 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%