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

• ChemBase ID: 86262
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N1C=C(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1=CNCCC1
• InChI: InChI=1S/C7H11NO/c1-6(9)7-3-2-4-8-5-7/h5,8H,2-4H2,1H3
• InChIKey: OTARDEIUMYGPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7032-12-4
• MDL Number: MFCD01313392
• PubChem SID: 162073378
• PubChem CID: 3284595

CALCULATED PROPERTIES

• Acid pKa: 19.30054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19675991
• LogD (pH = 7.4): 0.4301857
• Log P: 0.4341461
• Molar Refractivity: 36.4788 cm^3
• Polarizability: 13.860147 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%