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

• ChemBase ID: 58914
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1cnc(cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccccn1
• InChI: InChI=1S/C8H9NO/c1-2-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3
• InChIKey: ZHAZHKPVEROFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(pyridin-2-yl)propan-1-one
• Synonyms: 1-Pyridin-2-ylpropan-1-one; 2-PYRIDYL ETHYL KETONE; 1-(2-pyridinyl)-1-propanone; 2-Propionylpyridine; 1-(pyridin-2-yl)propan-1-one

Database IDs

• CAS Number: 3238-55-9
• MDL Number: MFCD00023486
• PubChem SID: 162063677
• PubChem CID: 520574

CALCULATED PROPERTIES

• Acid pKa: 15.576325
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3989283
• LogD (pH = 7.4): 1.3995985
• Log P: 1.3996071
• Molar Refractivity: 38.5588 cm^3
• Polarizability: 15.009661 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05220569

MP Biomedicals Rare Chemical collection