2-chloro-1-(2-ethylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 117781
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: N1(C(=O)CCl)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CCl
• InChI: InChI=1S/C9H16ClNO/c1-2-8-5-3-4-6-11(8)9(12)7-10/h8H,2-7H2,1H3
• InChIKey: VZNWFNUBOBSJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-ethylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-ethylpiperidin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-2-ethylpiperidine

Database IDs

• CAS Number: 76395-72-7
• MDL Number: MFCD00297023
• PubChem SID: 162102693
• PubChem CID: 4132411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7438712
• LogD (pH = 7.4): 1.7438712
• Log P: 1.7438712
• Molar Refractivity: 50.0973 cm^3
• Polarizability: 19.627949 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.218

Product Information

• Purity: 95+%