1-[2-(benzyloxy)-5-bromophenyl]adamantane

• ChemBase ID: 87785
• Molecular Formular: C23H25BrO
• Molecular Mass: 397.348
• Monoisotopic Mass: 396.10887742
• SMILES: [C@H]12C[C@@H]3C[C@H](C1)C[C@](c1c(ccc(c1)Br)OCc1ccccc1)(C3)C2
• Canonical SMILES: Brc1ccc(c(c1)[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)OCc1ccccc1
• InChI: InChI=1S/C23H25BrO/c24-20-6-7-22(25-15-16-4-2-1-3-5-16)21(11-20)23-12-17-8-18(13-23)10-19(9-17)14-23/h1-7,11,17-19H,8-10,12-15H2/t17?,18?,19?,23-
• InChIKey: GVLSPHCBVZUIKP-LKZYBPNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)-5-bromophenyl]adamantane
• IUPAC Traditional name: 1-[2-(benzyloxy)-5-bromophenyl]adamantane
• Synonyms: 2-(Adamantan-1-yl)-1-benzyloxy-4-bromobenzene; 1-[2-(Benzyloxy)-5-bromophenyl]adamantane 98%

Database IDs

• CAS Number: 736992-49-7
• MDL Number: MFCD09258646
• PubChem SID: 162074825
• PubChem CID: 23577092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.657442
• LogD (pH = 7.4): 6.657442
• Log P: 6.657442
• Molar Refractivity: 105.4647 cm^3
• Polarizability: 41.24093 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant