(2R,3R)-2,3-dihydroxybutanedioic acid; 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 132715
• 分子式: C26H28FN3O9
• 平均质量: 545.5136232
• 单一同位素质量: 545.18095771
• SMILES: c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN1CCC(CC1)C(=O)c1ccc(cc1)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: KMTLTEVOQLMYRS-LREBCSMRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-dihydroxybutanedioic acid; 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: L(+)-tartaric acid; ketanserin
• 别名: 3-(2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl)-2,4(1H,3H)-quinazolinedione (+)-tartrate salt; R 41468 (+)-tartrate salt; Ketanserin (+)-tartrate salt

登记号

• CAS号: 83846-83-7
• EC号: 281-062-8
• MDL号: MFCD00084651
• PubChem SID: 24278121; 162226992
• PubChem CID: 16219944

理论计算性质

• Acid pKa: 11.424021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8247793
• LogD (pH = 7.4): 3.361728
• Log P: 3.6093197
• 摩尔折射率: 109.1073 cm^3
• 极化性: 40.334778 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble6 mg/mL; DMSO: soluble52 mg/mL; ethanol: soluble3.3 mg/mL
• 外观: white solid

安全信息

• RTECS编号: VA1411195
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... HTR2A(3356), HTR2B(3357), HTR2C(3358)

产品相关信息

• 纯度: ≥97%; ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C22H22FN3O3 · C4H6O6

详细说明

Sigma Aldrich - S006

Biochem/physiol Actions
Selective 5-HT2 serotonin receptor antagonist. Ketanserin significantly reduces nicotine self-administration in rats, supporting an unexpected involvement of serotonin in nicotine addiction.1

Sigma Aldrich - 15850

Biochem/physiol Actions
Selective 5-HT2 serotonin receptor antagonist. Ketanserin significantly reduces nicotine self-administration in rats, supporting an unexpected involvement of serotonin in nicotine addiction.1