3-bromo-1-methylpiperidin-2-one

• ChemBase ID: 248073
• Molecular Formular: C6H10BrNO
• Molecular Mass: 192.0537
• Monoisotopic Mass: 190.99457595
• SMILES: C1(=O)N(CCCC1Br)C
• Canonical SMILES: O=C1C(Br)CCCN1C
• InChI: InChI=1S/C6H10BrNO/c1-8-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3
• InChIKey: BCDLQVAFWJZKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methylpiperidin-2-one
• IUPAC Traditional name: 3-bromo-1-methylpiperidin-2-one
• Synonyms: 3-bromo-1-methylpiperidin-2-one

Database IDs

• MDL Number: MFCD19678887
• PubChem SID: 164303983
• PubChem CID: 12189837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.75765663
• LogD (pH = 7.4): 0.75765663
• Log P: 0.75765663
• Molar Refractivity: 39.2823 cm^3
• Polarizability: 15.130237 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%