4-[3-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-pyrazol-1-yl]phenol dihydrochloride

• ChemBase编号: 154268
• 分子式: C29H33Cl2N3O3
• 平均质量: 542.49662
• 单一同位素质量: 541.18989729
• SMILES: Cc1c(nn(c1c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)c1ccc(cc1)O.Cl.Cl
• Canonical SMILES: Oc1ccc(cc1)n1nc(c(c1c1ccc(cc1)OCCN1CCCCC1)C)c1ccc(cc1)O.Cl.Cl
• InChI: InChI=1S/C29H31N3O3.2ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;;/h5-16,33-34H,2-4,17-20H2,1H3;2*1H
• InChIKey: FWDNPWVVRVSJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-pyrazol-1-yl]phenol dihydrochloride
• IUPAC传统名: 4-[3-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazol-1-yl]phenol dihydrochloride
• 别名: 1,3-Bis(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidinylethoxy)phenol]-1H-pyrazole dihydrochloride hydrate; Methyl-piperidino-pyrazole hydrate; MPP dihydrochloride hydrate

登记号

• CAS号: 911295-24-4(anhydrous)
• MDL号: MFCD06411603
• PubChem SID: 162248407; 24724540
• PubChem CID: 45073474

理论计算性质

• Acid pKa: 9.503018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1862721
• LogD (pH = 7.4): 4.8558373
• Log P: 5.9223924
• 摩尔折射率: 139.8249 cm^3
• 极化性: 56.735626 Å^3
• 极化表面积: 70.75 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: soluble ≥20 mg/mL
• 外观: white powder

安全信息

• 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: 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

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C29H31N3O3 · 2 HCl · xH2O

详细说明

Sigma Aldrich - M7068

Biochem/physiol Actions
MPP dihydrochloride is a specific estrogen receptor α antagonist.