6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 103983
• 分子式: C27H25F2N3OS
• 平均质量: 477.5687064
• 单一同位素质量: 477.16863988
• SMILES: Cc1c(CCN2CC/C(=C(/c3ccc(F)cc3)\c3ccc(F)cc3)/CC2)c(=O)n2ccsc2n1
• Canonical SMILES: Fc1ccc(cc1)/C(=C/1\CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)/c1ccc(cc1)F
• InChI: InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
• InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: ritanserin
• 别名: 6-[2-[4-(bis(4-Fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one; Ritanserin; 6-[2-[4-[Bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one; Tiserton; 6-[2-[4-[bis (4-Fluorophenyl)-methylene]-1-piperidinyl]-ethyl]-5H-thiazolo[3,2-a]pyrimidin-5-one; RITANSERIN

登记号

• CAS号: 87051-43-2
• MDL号: MFCD00069341
• PubChem SID: 162090977; 24278117
• PubChem CID: 5074

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8512743
• LogD (pH = 7.4): 4.6147885
• Log P: 5.3129544
• 摩尔折射率: 144.4701 cm^3
• 极化性: 50.55729 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 2-hydroxypropyl-β-cyclodextrin: insoluble; dilute aqueous base: insoluble; DMSO: >10.1 mg/mL; H2O: insoluble; methanol: >10 mg/mL
• 外观: white powder

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... HTR2A(3356)rat ... Adra1a(29412), Drd2(24318), Htr1a(24473), Htr2a(29595), Htr7(65032)

详细说明

MP Biomedicals - 02153769

5-HT2/5-HT1C serotonin antagonist

Sigma Aldrich - R103

Biochem/physiol Actions
Potent 5-HT2A serotonin receptor antagonist/inverse agonist that crosses the blood-brain barrier.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. R103.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - R533400

A potent 5-HT2A serotonin receptor antagonist/inverse agonist that crosses the blood-brain barrier.

参考文献

• Krajl, M., et al.: Biochem. Pharmacol., 14, 1684 (1965)
• Yura, A., et al.: Brain Res., 738, 96 (1965)
• Miorelli, S., et al.: Mutagenesis, 23, 93 (1965)