6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase ID: 82023
• Molecular Formular: C10H13Br3O2
• Molecular Mass: 404.92102
• Monoisotopic Mass: 401.84656566
• SMILES: O=C(C12C(C)(C)C(C1Br)(C(Br)Br)CC2)O
• Canonical SMILES: BrC(C12CCC(C1Br)(C2(C)C)C(=O)O)Br
• InChI: InChI=1S/C10H13Br3O2/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
• InChIKey: KLQXPQPDNRXJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
• Synonyms: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid; (1R,4R)-6-Bromo-4-dibromomethyl-5,5-dimethyl-bicyclo[2.1.1]hexane- 1-carboxylic acid

Database IDs

• MDL Number: MFCD00830476
• PubChem SID: 162069142
• PubChem CID: 2778020

CALCULATED PROPERTIES

• Acid pKa: 2.6655083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4058759
• LogD (pH = 7.4): -0.38993767
• Log P: 3.170891
• Molar Refractivity: 68.2991 cm^3
• Polarizability: 27.119682 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.53036

Product Information

• Purity: 95+%