2-amino-1-(2H5)phenylethan-1-ol

• ChemBase编号: 176562
• 分子式: C8H11NO
• 平均质量: 137.17904
• 单一同位素质量: 137.08406398
• SMILES: c1cccc(c1)C(CN)O
• Canonical SMILES: NCC(c1ccccc1)O
• InChI: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
• InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(^2H₅)phenylethan-1-ol
• IUPAC传统名: 2-amino-1-(^2H₅)phenylethanol
• 别名: α-(Aminomethyl)benzenemethanol-d5; α-(Aminomethyl)benzyl Alcohol-d5; Bisnorephedrine-d5; (RS)-2-Amino-1-phenylethanol-d5; (±)-1-Phenylethanolamine-d5; (±)-2-Amino-1-phenylethanol-d5; (±)-Phenylethanolamine-d5; (±)-α-Phenylglycinol-d5; β-Hydroxyphenylethylamine-d5; β-Phenethanolamine-d5; DL-Phenylethanolamine-d5

登记号

• PubChem SID: 164232472
• PubChem CID: 71751616

理论计算性质

• Acid pKa: 14.128325
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.4663498
• LogD (pH = 7.4): -1.2471365
• Log P: 0.4686793
• 摩尔折射率: 40.4939 cm^3
• 极化性: 16.184216 Å^3
• 极化表面积: 46.25 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: Chloroform; DIchloromethane; DMSO; Methanol
• 外观: Pale Yellow Low Melting Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P321322

An intermediate in the manufacturing of pressor amines. The sulfate salt is used as topical vasoconstrictor.

参考文献

• Zhang, L., et al.: Biochem. J., 340, 255 (1999)
• Miyazaki, M., et al.: J. Biol. Chem., 278, 33904 (1999)
• Li, C., et al.: Bioorg. Med. Chem. Lett., 19, 5214 (1999)