3,4-dibromocyclopentane-1-carboxylic acid

• ChemBase ID: 85210
• Molecular Formular: C6H8Br2O2
• Molecular Mass: 271.93452
• Monoisotopic Mass: 269.8891035
• SMILES: O=C(C1CC(Br)C(C1)Br)O
• Canonical SMILES: BrC1CC(CC1Br)C(=O)O
• InChI: InChI=1S/C6H8Br2O2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2H2,(H,9,10)
• InChIKey: ASIZXNHIJAQVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromocyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3,4-dibromocyclopentane-1-carboxylic acid
• Synonyms: 3,4-dibromocyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00704244
• PubChem SID: 162072326
• PubChem CID: 2795223

CALCULATED PROPERTIES

• Acid pKa: 2.9198334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4709128
• LogD (pH = 7.4): -1.4192289
• Log P: 2.0641398
• Molar Refractivity: 44.3449 cm^3
• Polarizability: 17.626966 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true