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

• ChemBase ID: 236070
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)(c1ncccc1)CC(C)C
• Canonical SMILES: CC(CC(=O)c1ccccn1)C
• InChI: InChI=1S/C10H13NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h3-6,8H,7H2,1-2H3
• InChIKey: ZUDCNFJWSIGUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-2-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(pyridin-2-yl)butan-1-one
• Synonyms: 3-methyl-1-(pyridin-2-yl)butan-1-one

Database IDs

• MDL Number: MFCD07699213
• PubChem SID: 164291980
• PubChem CID: 247475

CALCULATED PROPERTIES

• Acid pKa: 16.81502
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1305249
• LogD (pH = 7.4): 2.1311865
• Log P: 2.1311948
• Molar Refractivity: 47.7084 cm^3
• Polarizability: 18.696232 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%