1-(pyridin-3-yl)pentan-1-one

• ChemBase ID: 307970
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(=O)c1cccnc1
• InChI: InChI=1S/C10H13NO/c1-2-3-6-10(12)9-5-4-7-11-8-9/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: XMPPMKWFQBHNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)pentan-1-one
• IUPAC Traditional name: 1-(pyridin-3-yl)pentan-1-one
• Synonyms: 1-(3-pyridinyl)-1-pentanone

Database IDs

• CAS Number: 1701-72-0
• MDL Number: MFCD09864469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8950438
• LogD (pH = 7.4): 1.9027941
• Log P: 1.9028941
• Molar Refractivity: 48.1328 cm^3
• Polarizability: 18.691267 Å^3
• Polar Surface Area: 29.96 Å^2