2-[(naphthalen-1-yloxy)methyl]oxirane

• ChemBase编号: 90198
• 分子式: C13H12O2
• 平均质量: 200.23318
• 单一同位素质量: 200.08372962
• SMILES: O(c1cccc2ccccc12)CC1OC1
• Canonical SMILES: c1ccc2c(c1)c(OCC1CO1)ccc2
• InChI: InChI=1S/C13H12O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-7,11H,8-9H2
• InChIKey: QYYCPWLLBSSFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(naphthalen-1-yloxy)methyl]oxirane
• IUPAC传统名: 2-[(naphthalen-1-yloxy)methyl]oxirane
• 别名: 2-[(1-naphthyloxy)methyl]oxirane; 2-[(1-Naphthalenyloxy)methyl]oxirane; 1-(2,3-Epoxypropoxy)naphthalene,; 1-Naphthol Glycidyl Ether; 2-[(1-Naphthyloxy)methyl]oxirane; Naphthyl Glycidyl Ether; (+/-)-1-(1-Naphthyloxy)-2,3-epoxypropane; Glycidyl 1-Naphthyl Ether; Glycidyl α-Naphthyl Ether; NSC 632; α-Naphthyl Glycidyl Ether, 90%; 1-(alpha-Naphthalenoxy)-2,3-epoxypropane; 1-Naphthol glycidyl ether

登记号

• CAS号: 2461-42-9
• MDL号: MFCD00055643
• PubChem SID: 162077036
• PubChem CID: 91521

理论计算性质

• 极化性: 24.041533 Å^3
• 极化表面积: 21.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.646318
• LogD (pH = 7.4): 2.646318
• Log P: 2.646318
• 摩尔折射率: 57.7161 cm^3

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Light Yellow Oil
• 熔点: 192 - 194°C
• 沸点: 163-167°C
• 疏水性(logP): 2.802

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - N378400

Used in the preparation of Naftopidil (N213500).

参考文献

• Erhard, P., et al.: J. Med. Chem., 25, 1402 (1982)
• Campbell, L., et al.: BioMed. Chem. Lett., 4, 2627 (1982)