1-[1-(1-benzothiophen-2-yl)(2H4)ethyl]-1-hydroxyurea

• ChemBase编号: 179577
• 分子式: C11H12N2O2S
• 平均质量: 236.29018
• 单一同位素质量: 236.06194863
• SMILES: c1cccc2c1sc(c2)C(N(C(=O)N)O)C
• Canonical SMILES: ON(C(c1cc2c(s1)cccc2)C)C(=O)N
• InChI: InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
• InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-benzothiophen-2-yl)(^2H₄)ethyl]-1-hydroxyurea
• IUPAC传统名: 1-[1-(1-benzothiophen-2-yl)(^2H₄)ethyl]-1-hydroxyurea
• 别名: N-(1-Benzo[b]thien-2-yl-ethyl)-N-hydroxyurea-d4; A-64077-d4; Abbott 64077-d4; Leutrol-d4; Zyflo-d4; Zileuton-d4 (major)

登记号

• CAS号: 1189878-76-9
• PubChem SID: 164235487
• PubChem CID: 45040698

理论计算性质

• Acid pKa: 8.837783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0059743
• LogD (pH = 7.4): 1.9906728
• Log P: 2.006173
• 摩尔折射率: 61.9595 cm^3
• 极化性: 24.979473 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 153-155°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - Z420002

An inhibitor of 5-lipoxygenase, the initial enzyme in the biosynthesis of leukotrienes from Arachidonic Acid. Used as an antiasthmatic.

参考文献

• Carter, G.W., et al.: J. Pharmacol. Exp. Ther., 256, 929 (1991)
• Weinblatt, M.E., et al.: J. Rheumatol., 19, 1537 (1991)
• McGill, K and Busse, W.W.: Lancet, 348, 519 (1996)