2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol

• ChemBase编号: 154291
• 分子式: C27H32ClNO2
• 平均质量: 438.00148
• 单一同位素质量: 437.21215695
• SMILES: CCN(CC)CCOc1ccc(cc1)C(Cc1ccc(cc1)Cl)(c1ccc(cc1)C)O
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(c1ccc(cc1)C)(Cc1ccc(cc1)Cl)O)CC
• InChI: InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3
• InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol
• IUPAC传统名: triparanol
• 别名: 1-(4-(2-Diethylaminoethoxy)phenyl)-1-p-tolyl-2-(4-chlorophenyl)ethanol; Triparanol; 4-Chloro-α-[4-[2-(diethylamino)ethoxy]phenyl]-α-(4-methylphenyl)benzeneethanol; 1-[4-[2-(Diethylamino)ethoxy]phenyl]-1-(p-tolyl)-2-(p-chlorophenyl)ethanol; Acosterina; Clotrox; Diticyl; Drenaren; Hipocolestina; MER 29; MER 2p; Metasclene; Metasqualene; Triparanol

登记号

• CAS号: 78-41-1
• EC号: 201-115-0
• MDL号: MFCD00865748
• PubChem SID: 162248430; 24724632
• PubChem CID: 6536

理论计算性质

• Acid pKa: 13.310831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1499264
• LogD (pH = 7.4): 4.568497
• Log P: 6.480375
• 摩尔折射率: 130.4404 cm^3
• 极化性: 50.628147 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble20 mg/mL; H2O: insoluble
• 外观: white to off-white powder
• 熔点: 102.9-103.7 °C

安全信息

• RTECS编号: KK2400000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-41
• 安全公开号: 26-39
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... EBP(10682)

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C27H32NO2Cl

详细说明

Sigma Aldrich - T5200

Biochem/physiol Actions
Desmosterol Delta24 (D24) reductase inhibitor.

Toronto Research Chemicals - T808250

Desmosterol Delta 24 (D24) reductase inhibitor.

参考文献

• Vozeh, S., et al.: Clin. Pharmacol., 15, 254 (1988)
• Garcia March, F., et al.: J. Pharm. Pharmacol., 47, 232 (1988)
• Gofflot, F., et al.: Hum. Mol. Genet., 12, 1187 (1988)