2-chloro-1-(3,5-dimethylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 17371
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: N1(C(=O)CCl)CC(CC(C1)C)C
• Canonical SMILES: ClCC(=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C9H16ClNO/c1-7-3-8(2)6-11(5-7)9(12)4-10/h7-8H,3-6H2,1-2H3
• InChIKey: WNKGBPXZARYZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,5-dimethylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,5-dimethylpiperidin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(3,5-dimethyl-piperidin-1-yl)-ethanone; 1-(chloroacetyl)-3,5-dimethylpiperidine

Database IDs

• CAS Number: 158890-34-7
• MDL Number: MFCD03030352
• PubChem SID: 160980678
• PubChem CID: 5169338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5347193
• LogD (pH = 7.4): 1.5347193
• Log P: 1.5347193
• Molar Refractivity: 50.0977 cm^3
• Polarizability: 19.627949 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.858

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%