1-(2,6-dimethoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 142814
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: CC(=O)c1ccc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)C
• InChI: InChI=1S/C9H11NO3/c1-6(11)7-4-5-8(12-2)10-9(7)13-3/h4-5H,1-3H3
• InChIKey: IVALWZXGBXJZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dimethoxypyridin-3-yl)ethanone
• Synonyms: 3-Acetyl-2,6-dimethoxypyridine; 3-乙酰基-2,6-二甲氧基吡啶

Database IDs

• CAS Number: 870703-62-1
• MDL Number: MFCD07784407
• PubChem SID: 24884342; 162237040
• PubChem CID: 16218074

CALCULATED PROPERTIES

• Molar Refractivity: 47.8573 cm^3
• Polarizability: 18.242481 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.322371
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1867886
• LogD (pH = 7.4): 1.1867933
• Log P: 1.1867934

PROPERTIES

Physical Property

• Melting Point: 76-80 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11NO3

DETAILS

Sigma Aldrich - 658316

Packaging
5 g in glass bottle