(2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 193158
• Molecular Formular: C11H16Br2O2
• Molecular Mass: 340.05154
• Monoisotopic Mass: 337.95170375
• SMILES: C12([C@@](C(C(C1)CC2)(C)C)(Br)CBr)C(=O)O
• Canonical SMILES: BrC[C@]1(Br)C2(CCC(C1(C)C)C2)C(=O)O
• InChI: InChI=1S/C11H16Br2O2/c1-9(2)7-3-4-10(5-7,8(14)15)11(9,13)6-12/h7H,3-6H2,1-2H3,(H,14,15)/t7?,10?,11-/m1/s1
• InChIKey: OSNJXUXPWZALOC-BTBRBFGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: (2R)-2-bromo-2-(bromomethyl)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• PubChem SID: 164249068
• PubChem CID: 16398015

CALCULATED PROPERTIES

• Acid pKa: 3.2031972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3766097
• LogD (pH = 7.4): 0.20602003
• Log P: 3.650899
• Molar Refractivity: 65.1284 cm^3
• Polarizability: 25.798828 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds