6-ethoxypyridine-3-carbaldehyde

• ChemBase ID: 143660
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CCOc1ccc(cn1)C=O
• Canonical SMILES: CCOc1ccc(cn1)C=O
• InChI: InChI=1S/C8H9NO2/c1-2-11-8-4-3-7(6-10)5-9-8/h3-6H,2H2,1H3
• InChIKey: ROARRKDOMGZNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-ethoxypyridine-3-carbaldehyde
• Synonyms: 6-Ethoxynicotinaldehyde; 6-ethoxynicotinaldehyde

Database IDs

• CAS Number: 97455-61-3
• MDL Number: MFCD11553587
• PubChem SID: 162237877
• PubChem CID: 15067098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2616159
• LogD (pH = 7.4): 1.2616693
• Log P: 1.26167
• Molar Refractivity: 42.0104 cm^3
• Polarizability: 15.696236 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - CBR00167

Other Notes
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