sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoate hydrate

• ChemBase编号: 155080
• 分子式: C21H26ClN2NaO5S
• 平均质量: 476.94931
• 单一同位素质量: 476.1148649
• SMILES: CN1c2ccccc2C(c2ccc(cc2S1(=O)=O)Cl)NCCCCCCC(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.O.[Na+]
• InChI: InChI=1S/C21H25ClN2O4S.Na.H2O/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);;1H2/q;+1;/p-1
• InChIKey: HNTRDGDHBBFLPG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoate hydrate
• IUPAC传统名: sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoate hydrate
• 别名: 7-[(3-Chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine-11-yl)amino]heptanoic acid S,S dioxide sodium salt hydrate; Tianeptine sodium salt hydrate

登记号

• CAS号: 30123-17-2(anhydrous)
• PubChem SID: 24899985; 162249218
• PubChem CID: 71312076

理论计算性质

• Acid pKa: 4.215957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5208575
• LogD (pH = 7.4): 1.4687537
• Log P: 1.5311525
• 摩尔折射率: 124.2436 cm^3
• 极化性: 44.846283 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: white to tan powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H24ClN2NaO4S · xH2O

详细说明

Sigma Aldrich - T1692

Biochem/physiol Actions
Tricyclic antidepressant; enhances serotonin uptake.