5-(bromomethyl)bicyclo[2.2.1]heptane-2,3-diol

• ChemBase ID: 80382
• Molecular Formular: C8H13BrO2
• Molecular Mass: 221.09162
• Monoisotopic Mass: 220.00989166
• SMILES: OC1C2CC(C1O)CC2CBr
• Canonical SMILES: BrCC1CC2CC1C(C2O)O
• InChI: InChI=1S/C8H13BrO2/c9-3-5-1-4-2-6(5)8(11)7(4)10/h4-8,10-11H,1-3H2
• InChIKey: LNJABDSPIUJZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)bicyclo[2.2.1]heptane-2,3-diol
• IUPAC Traditional name: 5-(bromomethyl)bicyclo[2.2.1]heptane-2,3-diol
• Synonyms: 5-(bromomethyl)bicyclo[2.2.1]heptane-2,3-diol

Database IDs

• MDL Number: MFCD00829772
• PubChem SID: 162067502
• PubChem CID: 2776068

CALCULATED PROPERTIES

• Acid pKa: 13.64938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49582228
• LogD (pH = 7.4): 0.495822
• Log P: 0.49582228
• Molar Refractivity: 45.6118 cm^3
• Polarizability: 18.099842 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true