5-bromoadamantan-2-one

• ChemBase ID: 797075
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: C1C2(CC3C(=O)C1CC(C2)C3)Br
• Canonical SMILES: O=C1C2CC3CC1CC(C2)(C3)Br
• InChI: InChI=1S/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
• InChIKey: TXEWIOREYPSNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoadamantan-2-one
• IUPAC Traditional name: 5-bromoadamantan-2-one
• Synonyms: 5-BroMoadaMantan-2-one

Database IDs

• CAS Number: 20098-20-8

CALCULATED PROPERTIES

• Acid pKa: 19.77224
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4456332
• LogD (pH = 7.4): 2.4456332
• Log P: 2.4456332
• Molar Refractivity: 50.6058 cm^3
• Polarizability: 19.782917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%