5-nitro-2-[(3-phenylpropyl)amino]benzoic acid

• ChemBase编号: 105168
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
• InChIKey: WBSMIPAMAXNXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
• IUPAC传统名: NPPB
• 别名: 5-Nitro-2-(3-phenylpropylamino)benzoic acid; NPPB; 5-NITRO-2-(3-PHENYLPROPYLAMINO) BENZOIC ACID

登记号

• CAS号: 107254-86-4
• MDL号: MFCD00153851
• PubChem SID: 24277859; 162092064
• PubChem CID: 4549

理论计算性质

• Acid pKa: 4.190773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8237472
• LogD (pH = 7.4): 1.1114964
• Log P: 4.151294
• 摩尔折射率: 84.8013 cm^3
• 极化性: 30.717867 Å^3
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble37 mg/mL; ethanol: soluble3 mg/mL; H2O: insoluble

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%; 98%

详细说明

MP Biomedicals - 02158967

Purity: 98%
Cyclooxygenase inhibitor and potent chloride channel blocker.

Sigma Aldrich - N4779

Biochem/physiol Actions
Potent chloride channel blocker.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N4779.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Diener, M. and Rummel, W., Acta Physiol. Scand. , 137 : 215 (1989).
• Wangemann, P., et al., Pflugers Arch. , 407 : s128 (1986).
• Breuer, W., et al., Biochem. Biophys. Res. Commun. , 163 : 398 (1989).