4-[(4-bromophenyl)amino]adamantan-1-ol

• ChemBase编号: 170284
• 分子式: C16H20BrNO
• 平均质量: 322.2401
• 单一同位素质量: 321.07282627
• SMILES: C12CC3(CC(C1)C(C(C3)C2)Nc1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C16H20BrNO/c17-13-1-3-14(4-2-13)18-15-11-5-10-6-12(15)9-16(19,7-10)8-11/h1-4,10-12,15,18-19H,5-9H2
• InChIKey: MVLNUULFHPBESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-bromophenyl)amino]adamantan-1-ol
• IUPAC传统名: 4-[(4-bromophenyl)amino]adamantan-1-ol
• 别名: 4-[(4-Bromophenyl)amino]tricyclo[3.3.1.13,7]decan-1-ol; 5-Hydroxy Bromantane

登记号

• CAS号: 560070-28-2
• PubChem SID: 164226194
• PubChem CID: 12037668

理论计算性质

• Acid pKa: 14.75028
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9741666
• LogD (pH = 7.4): 3.0739384
• Log P: 3.075372
• 摩尔折射率: 81.0069 cm^3
• 极化性: 31.042797 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H830010

5-Hydroxy Bromantane is a metabolite of Bromantane (B678450).

参考文献

• 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)