5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid

• ChemBase ID: 80319
• Molecular Formular: C11H17BrO2
• Molecular Mass: 261.15548
• Monoisotopic Mass: 260.04119178
• SMILES: O=C(C12CC(CBr)(CCC1)CCC2)O
• Canonical SMILES: BrCC12CCCC(C2)(CCC1)C(=O)O
• InChI: InChI=1S/C11H17BrO2/c12-8-10-3-1-5-11(7-10,9(13)14)6-2-4-10/h1-8H2,(H,13,14)
• InChIKey: NJMBPUJWFHQGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid
• IUPAC Traditional name: 5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid
• Synonyms: 5-(bromomethyl)bicyclo[3.3.1]nonane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00497985
• PubChem SID: 162067439
• PubChem CID: 736461

CALCULATED PROPERTIES

• Acid pKa: 3.9340909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.700542
• LogD (pH = 7.4): 0.07775057
• Log P: 3.2733958
• Molar Refractivity: 57.9786 cm^3
• Polarizability: 22.8219 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true