3-{[3-(4-benzylphenoxy)propyl](methyl)amino}propanoic acid hydrochloride

• ChemBase编号: 154815
• 分子式: C20H26ClNO3
• 平均质量: 363.87834
• 单一同位素质量: 363.16012138
• SMILES: CN(CCCOc1ccc(cc1)Cc1ccccc1)CCC(=O)O.Cl
• Canonical SMILES: CN(CCC(=O)O)CCCOc1ccc(cc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H25NO3.ClH/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17;/h2-4,6-11H,5,12-16H2,1H3,(H,22,23);1H
• InChIKey: SBBJJLDNKNNWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-benzylphenoxy)propyl](methyl)amino}propanoic acid hydrochloride
• IUPAC传统名: 3-{[3-(4-benzylphenoxy)propyl](methyl)amino}propanoic acid hydrochloride
• 别名: N-Methyl-N-[3-[4-(phenylmethyl)phenoxy]propyl β-alanine hydrochloride; SC-57461 hydrochloride; SC-57461A; N-Methyl-N-[3-[4-(phenylmethyl)phenoxy]propyl]-β-alanine Hydrochloride; SC-57461A

登记号

• CAS号: 423169-68-0
• MDL号: MFCD00951253
• PubChem SID: 162248953
• PubChem CID: 9820433

理论计算性质

• Acid pKa: 3.3169923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9684216
• LogD (pH = 7.4): 0.96796817
• Log P: 0.96995497
• 摩尔折射率: 95.9269 cm^3
• 极化性: 37.293877 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: >5 mg/mL; Methanol
• 外观: White Solid; white to off-white powder
• 熔点: 163-165°C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H25NO3 · HCl

详细说明

Sigma Aldrich - PZ0110

Biochem/physiol Actions
SC-57461A is an inhibitor of leukotriene A4 hydrolase.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - S199910

A potent and selective orally active leukotriene A4 hydrolase inhibitor.

参考文献

• Kachur, J. et al.: J. Pharmacol. Exp. Therap., 300, 582 (2002)
• Penning, T.D. et al.: Bioorg. Med. Chem. Lett., 45, 3482 (2002)