1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine; methanesulfonic acid

• ChemBase编号: 132305
• 分子式: C21H28N2O3S3
• 平均质量: 452.65362
• 单一同位素质量: 452.12620577
• SMILES: CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(cc2)SC.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
• InChI: InChI=1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
• InChIKey: CZMDZGZYKOGLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine; methanesulfonic acid
• IUPAC传统名: 1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine; methanesulfonic acid
• 别名: 1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine mesylate salt; Metitepine mesylate salt; Methiothepin mesylate salt

登记号

• CAS号: 74611-28-2
• MDL号: MFCD00153831
• PubChem SID: 24278104; 162226582
• PubChem CID: 3039995

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9840964
• LogD (pH = 7.4): 3.7579117
• Log P: 4.6783843
• 摩尔折射率: 109.0736 cm^3
• 极化性: 42.299477 Å^3
• 极化表面积: 6.48 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: H2O: soluble13 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR6(3362), HTR7(3363)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - M149

Biochem/physiol Actions
Methiothepin mesylate salt is a 5-HT1, 5-HT6, 5-HT7 serotonin receptor antagonist, which blocks serotonin autoreceptors.