4-{2-[(2H3)methylamino]propyl}phenol

• ChemBase编号: 176681
• 分子式: C10H15NO
• 平均质量: 165.2322
• 单一同位素质量: 165.11536411
• SMILES: c1c(ccc(c1)CC(NC)C)O
• Canonical SMILES: CNC(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3
• InChIKey: SBUQZKJEOOQSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(^2H₃)methylamino]propyl}phenol
• IUPAC传统名: 4-{2-[(^2H₃)methylamino]propyl}phenol
• 别名: 4-[2-(Methylamino-d3)propyl]phenol; (+/-)-1-(4-Hydroxyphenyl)-N-(methyl-d3)-2-aminopropane; (+/-))-Pholedrine-d3; 4-Hydroxy-N-(methyl-d3)amphetamine; p-[2-(Methylamino-d3)propyl]phenol; α-(p-Hydroxyphenyl)-β-(methyl-d3)aminopropane; Isodrine-d3; Knoll H75-d3; Pressitan-d3; Pulsotyl-d3; Veritol-d3; rac Pholedrine-d3

登记号

• CAS号: 1286498-19-8
• PubChem SID: 164232591
• PubChem CID: 71751652

理论计算性质

• Acid pKa: 9.859696
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2928635
• LogD (pH = 7.4): -0.7121053
• Log P: 1.3266385
• 摩尔折射率: 50.4607 cm^3
• 极化性: 19.761242 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 163-165°C

安全信息

• 保存条件: Controlled Substance, Freezer

详细说明

Toronto Research Chemicals - P352002

Labelled Pholedrine (P352000). An α-adrenergic agonist. Antihypotensive.

参考文献

• Glennon, R., et al.: J. Med. Chem., 23, 294 (1980)
• de Letter, E., et al.: J. Anal. Toxicol., 26, 113 (1980)
• Lin, D., et al.: J. Anal. Toxicol., 31, 109 (1980)