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

• ChemBase ID: 17365
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: N1(C(CCCC1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCCC1C
• InChI: InChI=1S/C8H14ClNO/c1-7-4-2-3-5-10(7)8(11)6-9/h7H,2-6H2,1H3
• InChIKey: WCZCFIKPRBDVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4593-18-4
• MDL Number: MFCD03030353
• PubChem SID: 160980672
• PubChem CID: 107305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2213488
• LogD (pH = 7.4): 1.2213488
• Log P: 1.2213488
• Molar Refractivity: 45.5733 cm^3
• Polarizability: 17.796097 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.604

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%