[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][(1,1,1,3,3,3-2H6)propan-2-yl]amine hydrochloride

• ChemBase编号: 163582
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c12c(c3c([nH]1)cccc3OCC(CNC(C)C)O)cccc2.Cl
• Canonical SMILES: OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C.Cl
• InChI: InChI=1S/C18H22N2O2.ClH/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16;/h3-9,12-13,19-21H,10-11H2,1-2H3;1H
• InChIKey: DXYNUICMBSWZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][(1,1,1,3,3,3-^2H₆)propan-2-yl]amine hydrochloride
• IUPAC传统名: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](1,1,1,3,3,3-^2H₆)propan-2-ylamine hydrochloride
• 别名: 1-(9H-Carbazol-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol-d6 Hydrochloride; NSC 305336-d6; Carazolol-d6, Hydrochloride Salt

登记号

• PubChem SID: 162257717
• PubChem CID: 45038541

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.030473
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.48137268
• LogD (pH = 7.4): 0.48662052
• Log P: 2.711859
• 摩尔折射率: 87.7897 cm^3
• 极化性: 37.008545 Å^3
• 极化表面积: 57.28 Å^2

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 235-238°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C175812

Carazolol is a promising high-affinity beta-adrenergic receptor ligand for the noninvasive determination of beta receptor status using PET.

参考文献

• Berridge, M.S., et al.: J. Nucl. Med., 35(10)
• 1665 (1994)