2-chloro-1-(3-methylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 30388
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: N1(C(=O)CCl)CC(CCC1)C
• Canonical SMILES: ClCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C8H14ClNO/c1-7-3-2-4-10(6-7)8(11)5-9/h7H,2-6H2,1H3
• InChIKey: JTARIAOLGBOKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-methylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-methylpiperidin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(3-methyl-piperidin-1-yl)-ethanone; 1-(chloroacetyl)-3-methylpiperidine

Database IDs

• CAS Number: 4593-19-5
• MDL Number: MFCD03147307
• PubChem SID: 160993695
• PubChem CID: 4048767

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1697465
• LogD (pH = 7.4): 1.1697465
• Log P: 1.1697465
• Molar Refractivity: 45.6261 cm^3
• Polarizability: 17.796095 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.5

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%