1-{2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidine hydrochloride

• ChemBase编号: 155059
• 分子式: C29H32ClNO2
• 平均质量: 462.02288
• 单一同位素质量: 461.21215695
• SMILES: COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1.Cl
• Canonical SMILES: COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C29H31NO2.ClH/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30;/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3;1H
• InChIKey: HJOOGTROABIIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidine hydrochloride
• IUPAC传统名: nafoxidine hydrochloride
• 别名: 1-[2-[4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy]ethyl]-pyrrolidine hydrochloride; CP-5600; Nafoxidene hydrochloride; PNU-0011100; Nafoxidine hydrochloride; 1-[2-[4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy]ethyl]pyrrolidine Hydrochloride; 1-[2-[p-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthyl)phenoxy]ethyl]pyrrolidine Hydrochloride; 11100A; NSC 70735; U 11100; U 11100A; Nafoxidine Hydrochloride

登记号

• CAS号: 1847-63-8
• MDL号: MFCD00056572
• PubChem SID: 162249197
• PubChem CID: 15805

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0279236
• LogD (pH = 7.4): 4.6426973
• Log P: 6.204475
• 摩尔折射率: 141.073 cm^3
• 极化性: 51.08775 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; H2O: ≥8 mg/mL; Methanol
• 外观: Off-White Solid; white to tan powder
• 熔点: 170-175°C

安全信息

• 保存条件: Refrigerator
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C29H31NO2 · HCl

详细说明

Sigma Aldrich - PZ0118

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
Nafoxidine is a potent estrogen receptor antagonist that exhibits anti-proliferative properties. It is a non-steroidal antiestrogen, a derivative of Tamoxifen.

Toronto Research Chemicals - N212800

Nafoxidine is a non-steroidal antiestrogenic drug that is structurally related to Tamoxifen (T006000). Nafoxidine is a potent estrogen receptor antagonist that exhibits anti-proliferative properties.

参考文献

• Rich, R.L. et al.: Proc. Natl. Acad. Sci. USA, 99, 8562 (2002)
• Maertens, C. et al.: Br. J. Pharmacol., 132, 135 (2002)