1-[(3-bromophenyl)methyl]piperidine-2,6-dione

• ChemBase ID: 278707
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: N1(C(=O)CCCC1=O)Cc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)CN1C(=O)CCCC1=O
• InChI: InChI=1S/C12H12BrNO2/c13-10-4-1-3-9(7-10)8-14-11(15)5-2-6-12(14)16/h1,3-4,7H,2,5-6,8H2
• InChIKey: SGIKFEYCNAICKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]piperidine-2,6-dione
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]piperidine-2,6-dione
• Synonyms: 1-[(3-bromophenyl)methyl]piperidine-2,6-dione

Database IDs

• MDL Number: MFCD14649515
• PubChem SID: 164334617
• PubChem CID: 53536074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.167999
• LogD (pH = 7.4): 2.167999
• Log P: 2.167999
• Molar Refractivity: 64.0145 cm^3
• Polarizability: 24.763918 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%