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

• ChemBase ID: 810255
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: Cl.C(C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)Cc1cccnc1.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-7(10)5-8-3-2-4-9-6-8;/h2-4,6H,5H2,1H3;1H
• InChIKey: XFCBHJHQYPNYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)propan-2-one hydrochloride
• IUPAC Traditional name: 1-(pyridin-3-yl)propan-2-one hydrochloride
• Synonyms: 1-PYRIDIN-3-YL-PROPAN-2-ONE HYDROCHLORIDE

Database IDs

• CAS Number: 6302-03-0

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

Product Information

• Purity: 98%