1-(2-chloroacetyl)-2,2,6,6-tetramethylpiperidin-4-one

• ChemBase ID: 252596
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: N1(C(CC(=O)CC1(C)C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(C)(C)CC(=O)CC1(C)C
• InChI: InChI=1S/C11H18ClNO2/c1-10(2)5-8(14)6-11(3,4)13(10)9(15)7-12/h5-7H2,1-4H3
• InChIKey: XTCZSUBKOLIPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-2,2,6,6-tetramethylpiperidin-4-one
• IUPAC Traditional name: 1-(2-chloroacetyl)-2,2,6,6-tetramethylpiperidin-4-one
• Synonyms: 1-(chloroacetyl)-2,2,6,6-tetramethylpiperidin-4-one

Database IDs

• MDL Number: MFCD08444423
• PubChem SID: 164308506
• PubChem CID: 16227318

CALCULATED PROPERTIES

• Acid pKa: 19.554031
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3316743
• LogD (pH = 7.4): 1.3316743
• Log P: 1.3316743
• Molar Refractivity: 59.6019 cm^3
• Polarizability: 23.408497 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%