1-(5-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 32461
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cncc(c1)C(=O)C)OC
• Canonical SMILES: COc1cncc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)7-3-8(11-2)5-9-4-7/h3-5H,1-2H3
• InChIKey: NCDNULVIERIXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methoxypyridin-3-yl)ethanone
• Synonyms: 1-(5-Methoxypyridin-3-yl)ethanone; 1-(5-Methoxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 886364-74-5
• MDL Number: MFCD07375082
• PubChem SID: 160995768
• PubChem CID: 17883611

CALCULATED PROPERTIES

• Acid pKa: 15.414621
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1518533
• LogD (pH = 7.4): 0.15550286
• Log P: 0.15554965
• Molar Refractivity: 40.7671 cm^3
• Polarizability: 15.69346 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - ADE000464

Other Notes
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