5-ethoxypyridine-2-carbaldehyde

• ChemBase ID: 243074
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(C=O)ccc(c1)OCC
• Canonical SMILES: CCOc1ccc(nc1)C=O
• InChI: InChI=1S/C8H9NO2/c1-2-11-8-4-3-7(6-10)9-5-8/h3-6H,2H2,1H3
• InChIKey: KTZZOUDDELTUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 5-ethoxypyridine-2-carbaldehyde
• Synonyms: 5-ethoxypyridine-2-carbaldehyde; 5-ETHOXY-2-PYRIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 1246536-95-7
• MDL Number: MFCD18250539
• PubChem SID: 164298984
• PubChem CID: 71757154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.340432
• LogD (pH = 7.4): 1.3417388
• Log P: 1.3417555
• Molar Refractivity: 41.3117 cm^3
• Polarizability: 15.698148 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%; 98%