(2Z)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol

• ChemBase编号: 130698
• 分子式: C19H21NO
• 平均质量: 279.37614
• 单一同位素质量: 279.1623143
• SMILES: CNCC/C=C\1/c2ccccc2CC(c2c1cccc2)O
• Canonical SMILES: CNCC/C=C\1/c2ccccc2CC(c2c1cccc2)O
• InChI: InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11-
• InChIKey: VAGXZGJKNUNLHK-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol; (2Z)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
• IUPAC传统名: (2Z)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol; (2Z)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
• 别名: (±)-Z-3-(10-羟基-10,11-二氢-5H-二苯并[a,d]环庚烯-5-酮)-N-甲基-1-氨基丙烷; (±)-Z-10-羟基去甲替林代谢物; (±)-Z-10-Hydroxynortriptyline metabolite; (5Z)-10,11-Dihydro-5-[3-(methylamino)propylidene]-5H-dibenzo[a,d]cyclohepten-10-ol; (Z)-10-Hydroxynortriptyline; 10-Hydroxy-(Z)-nortriptyline; cis-10-Hydroxy Nortriptyline

登记号

• CAS号: 37439-87-5; 47132-19-4
• MDL号: MFCD00069315
• PubChem SID: 162224976
• PubChem CID: 6420504

理论计算性质

• Acid pKa: 14.257345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.038330104
• LogD (pH = 7.4): 0.34782842
• Log P: 3.1956758
• 摩尔折射率: 97.728 cm^3
• 极化性: 34.036633 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 88-93°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: analytical standard

详细说明

Toronto Research Chemicals - H948815

A metabolite of Nortriptyline (N837000).

参考文献

• Callaghan, R., et al.: J. Biol. Chem., 268, 16059 (1993)
• Dagenais, C., et al.: Biochem. Pharmacol., 67, 269 (1993)
• Doran, A., et al.: Drug Metab. Dispos., 33, 165 (1993)