1-(pyridin-3-yl)propan-2-one

• ChemBase ID: 158972
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1cncc(c1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cccnc1
• InChI: InChI=1S/C8H9NO/c1-7(10)5-8-3-2-4-9-6-8/h2-4,6H,5H2,1H3
• InChIKey: WPDJRDYNRNXPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)propan-2-one
• IUPAC Traditional name: 1-(pyridin-3-yl)propan-2-one
• Synonyms: 1-(3-Pyridinyl)-2-propanone; Methyl 3-Pyridylmethyl Ketone; NSC 42755; 3-Acetonylpyridine; 1-pyridin-3-ylacetone; 1-PYRIDIN-3-YL-PROPAN-2-ONE

Database IDs

• CAS Number: 6302-03-0
• MDL Number: MFCD08457626
• PubChem SID: 162253107
• PubChem CID: 238414

CALCULATED PROPERTIES

• Acid pKa: 14.501922
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6402825
• LogD (pH = 7.4): 0.72177434
• Log P: 0.7229472
• Molar Refractivity: 38.7598 cm^3
• Polarizability: 15.021061 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

Product Information

• Purity: 98%