2-bromo-1-(2-methylpiperidin-1-yl)butan-1-one

• ChemBase ID: 35562
• Molecular Formular: C10H18BrNO
• Molecular Mass: 248.16002
• Monoisotopic Mass: 247.0571762
• SMILES: N1(C(=O)C(Br)CC)C(C)CCCC1
• Canonical SMILES: CCC(C(=O)N1CCCCC1C)Br
• InChI: InChI=1S/C10H18BrNO/c1-3-9(11)10(13)12-7-5-4-6-8(12)2/h8-9H,3-7H2,1-2H3
• InChIKey: MDQDUJLBYGNQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-methylpiperidin-1-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-methylpiperidin-1-yl)butan-1-one
• Synonyms: 1-(2-Bromobutanoyl)-2-methylpiperidine

Database IDs

• MDL Number: MFCD03030367
• PubChem SID: 160998869
• PubChem CID: 13036625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4981306
• LogD (pH = 7.4): 2.4981306
• Log P: 2.4981306
• Molar Refractivity: 57.5747 cm^3
• Polarizability: 22.351053 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false