1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one

• ChemBase ID: 125509
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: O=C(C1=NCCCC1)C
• Canonical SMILES: CC(=O)C1=NCCCC1
• InChI: InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3
• InChIKey: GNZWXNKZMHJXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone
• Synonyms: 2-Acetyl-3,4,5,6-tetrahydropyridine; 6-Acetyl-2,3,4,5-tetrahydropyridine

Database IDs

• CAS Number: 25343-57-1
• PubChem SID: 162219859
• PubChem CID: 520300
• CHEBI ID: 59533
• Chemspider ID: 453844
• Wikipedia Title: 6-Acetyl-2,3,4,5-tetrahydropyridine

CALCULATED PROPERTIES

• Acid pKa: 18.432396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2929732
• LogD (pH = 7.4): 1.3032757
• Log P: 1.3034087
• Molar Refractivity: 35.9909 cm^3
• Polarizability: 13.694504 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true