2-chloro-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 232966
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: N1(C(=O)C(Cl)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C(Cl)C
• InChI: InChI=1S/C9H16ClNO/c1-7-3-5-11(6-4-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3
• InChIKey: RFQDAOADCODWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methylpiperidin-1-yl)propan-1-one
• Synonyms: 1-(2-chloropropanoyl)-4-methylpiperidine

Database IDs

• MDL Number: MFCD06654955
• PubChem SID: 164288876
• PubChem CID: 5155622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.660557
• LogD (pH = 7.4): 1.660557
• Log P: 1.660557
• Molar Refractivity: 50.197 cm^3
• Polarizability: 19.628887 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%