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

• ChemBase ID: 255777
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: C(=O)(N1CCCCC1)CCCl
• Canonical SMILES: ClCCC(=O)N1CCCCC1
• InChI: InChI=1S/C8H14ClNO/c9-5-4-8(11)10-6-2-1-3-7-10/h1-7H2
• InChIKey: MBALNTIFBNPOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(piperidin-1-yl)propan-1-one
• Synonyms: 1-(3-chloropropanoyl)piperidine

Database IDs

• MDL Number: MFCD02286128
• PubChem SID: 164311687
• PubChem CID: 3647118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0417863
• LogD (pH = 7.4): 1.0417864
• Log P: 1.0417864
• Molar Refractivity: 45.8539 cm^3
• Polarizability: 17.793528 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%