1-(adamantan-1-yl)-2-bromopropan-1-one

• ChemBase ID: 113166
• Molecular Formular: C13H19BrO
• Molecular Mass: 271.19336
• Monoisotopic Mass: 270.06192723
• SMILES: C12(C(=O)C(Br)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(C(=O)C12CC3CC(C2)CC(C1)C3)Br
• InChI: InChI=1S/C13H19BrO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3
• InChIKey: XABYMCZQJXPCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-bromopropan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-bromopropan-1-one
• Synonyms: 1-Adamantan-1-yl-2-bromo-propan-1-one; 1-(1-adamantyl)-2-bromopropan-1-one

Database IDs

• CAS Number: 26525-24-6
• MDL Number: MFCD01838121
• PubChem SID: 162098022
• PubChem CID: 2769945

CALCULATED PROPERTIES

• Acid pKa: 17.789831
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.001005
• LogD (pH = 7.4): 4.001005
• Log P: 4.001005
• Molar Refractivity: 64.17 cm^3
• Polarizability: 25.235405 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Partition Coefficient: 3.312
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%; 95+%