6-{[4-bromo(2H4)phenyl]amino}(6-2H)adamantan-2-ol

• ChemBase ID: 170287
• Molecular Formular: C16H20BrNO
• Molecular Mass: 322.2401
• Monoisotopic Mass: 321.07282627
• SMILES: C12C(C3CC(C1)C(C(C3)C2)Nc1ccc(cc1)Br)O
• Canonical SMILES: OC1C2CC3CC1CC(C2)C3Nc1ccc(cc1)Br
• InChI: InChI=1S/C16H20BrNO/c17-13-1-3-14(4-2-13)18-15-9-5-11-7-10(15)8-12(6-9)16(11)19/h1-4,9-12,15-16,18-19H,5-8H2
• InChIKey: VALMSWJHKMROEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-bromo(^2H₄)phenyl]amino}(6-^2H)adamantan-2-ol
• IUPAC Traditional name: 6-{[4-bromo(^2H₄)phenyl]amino}(6-^2H)adamantan-2-ol
• Synonyms: 6-[(4-Bromophenyl-d5)amino]tricyclo[3.3.1.13,7]decan-2-ol; 6-Hydroxy Bromantane-d5

Database IDs

• PubChem SID: 164226197
• PubChem CID: 71748906

CALCULATED PROPERTIES

• Acid pKa: 19.28954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.062574
• LogD (pH = 7.4): 3.158398
• Log P: 3.159768
• Molar Refractivity: 80.8403 cm^3
• Polarizability: 31.059452 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H830017

Labelled 6-Hydroxy Bromantane (H830015). 6-Hydroxy Bromantane is a metabolite of Bromantane (B678452).

REFERENCES

• Bi, H., et al.: J. Steroid Biochem. Mol. Biol., 42, 229 (1992)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1209 (1992)
• Kiousi, P., et al.: Bioanalysis, 1, 1209 (1992)