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

• ChemBase ID: 263196
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: C(=O)(c1cnccc1)C(C)C
• Canonical SMILES: CC(C(=O)c1cccnc1)C
• InChI: InChI=1S/C9H11NO/c1-7(2)9(11)8-4-3-5-10-6-8/h3-7H,1-2H3
• InChIKey: TWDULYDQIGVEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(pyridin-3-yl)propan-1-one
• Synonyms: 2-methyl-1-(pyridin-3-yl)propan-1-one; 2-methyl-1-(3-pyridinyl)-1-propanone

Database IDs

• CAS Number: 51227-29-3
• MDL Number: MFCD09864465
• PubChem SID: 164319106
• PubChem CID: 12281337

CALCULATED PROPERTIES

• Acid pKa: 16.665411
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5490835
• LogD (pH = 7.4): 1.5566455
• Log P: 1.556743
• Molar Refractivity: 43.5053 cm^3
• Polarizability: 16.847466 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%