2-chloro-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 37725
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: C(=O)(N1CCCCC1)C(Cl)C
• Canonical SMILES: CC(C(=O)N1CCCCC1)Cl
• InChI: InChI=1S/C8H14ClNO/c1-7(9)8(11)10-5-3-2-4-6-10/h7H,2-6H2,1H3
• InChIKey: KQDJFMIFLYHGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(piperidin-1-yl)propan-1-one
• Synonyms: 1-(2-Chloropropanoyl)piperidine

Database IDs

• CAS Number: 66203-96-1
• MDL Number: MFCD03987973
• PubChem SID: 161001032
• PubChem CID: 3282976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.373538
• LogD (pH = 7.4): 1.373538
• Log P: 1.373538
• Molar Refractivity: 45.6484 cm^3
• Polarizability: 17.797028 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false