3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 113323
• Molecular Formular: C10H14Br2O
• Molecular Mass: 310.02556
• Monoisotopic Mass: 307.94113907
• SMILES: C12(C(C(C(C1=O)Br)CC2)(CBr)C)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)C2Br
• InChI: InChI=1S/C10H14Br2O/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h6-7H,3-5H2,1-2H3
• InChIKey: DCDNKSJBRIJYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (S)-3-Bromo-7-bromomethyl-1,7-dimethyl-bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 162106878
• PubChem CID: 353808

CALCULATED PROPERTIES

• Acid pKa: 17.956316
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5592766
• LogD (pH = 7.4): 3.5592766
• Log P: 3.5592766
• Molar Refractivity: 59.7509 cm^3
• Polarizability: 23.44125 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.94

Product Information

• Purity: 95+%