(5R)-3-bromoadamantane-1-carboxylic acid

• ChemBase ID: 121799
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: C12(C(=O)O)CC3(C[C@@H](C2)CC(C1)C3)Br
• Canonical SMILES: OC(=O)C12CC3C[C@H](C1)CC(C2)(C3)Br
• InChI: InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8?,10?,11?/m1/s1
• InChIKey: DJUDQBVINJIMFO-WHERFPGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-3-bromoadamantane-1-carboxylic acid
• IUPAC Traditional name: (5R)-3-bromoadamantane-1-carboxylic acid
• Synonyms: (1r,3s,5R,7S)-3-bromoadamantane-1-carboxylic acid

Database IDs

• PubChem SID: 162216152
• PubChem CID: 16394737

CALCULATED PROPERTIES

• Acid pKa: 3.7211752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82630765
• LogD (pH = 7.4): -0.6921618
• Log P: 2.6046562
• Molar Refractivity: 56.1049 cm^3
• Polarizability: 22.130413 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true