[1-(4-bromophenyl)cyclopropyl]methanol

• ChemBase编号: 163011
• 分子式: C10H11BrO
• 平均质量: 227.09774
• 单一同位素质量: 225.99932697
• SMILES: c1c(ccc(c1)C1(CO)CC1)Br
• Canonical SMILES: OCC1(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4,12H,5-7H2
• InChIKey: CRMJCMNWILCLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-bromophenyl)cyclopropyl]methanol
• IUPAC传统名: [1-(4-bromophenyl)cyclopropyl]methanol
• 别名: 1-(4-Bromophenyl)-1-cyclopropanemethanol; 1-(p-Bromophenyl)cyclopropanemethanol; [1-(4-Bromophenyl)cyclopropyl]methanol; (1-(4-Bromophenyl)cyclopropyl)methanol

登记号

• CAS号: 98480-31-0
• MDL号: MFCD07374454
• PubChem SID: 162257146
• PubChem CID: 20252945

理论计算性质

• Acid pKa: 15.01281
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5425577
• LogD (pH = 7.4): 2.5425577
• Log P: 2.5425577
• 摩尔折射率: 52.3192 cm^3
• 极化性: 20.270569 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - B686480

Used for preparation of amino acid derivatives as cathepsin cysteine protease inhibitors.

参考文献

• Ward, et al.: J. Med. Chem., 45, 5471 (2002)
• Robichaud, et al.: Bioorg. Med. Chem. Lett., 14, 4291 (2002)