N,N,2-trimethyl-5-nitrobenzene-1-sulfonamide

• ChemBase编号: 126232
• 分子式: C9H12N2O4S
• 平均质量: 244.26758
• 单一同位素质量: 244.05177787
• SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
• InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-5-nitrobenzene-1-sulfonamide
• IUPAC传统名: N,N,2-trimethyl-5-nitrobenzenesulfonamide
• 别名: 3-(N,N-Dimethylsulfonamido)-4-methylnitrobenzene, 5-Nitro-2-N,N-trimethylbenzenesulfonamide; BRL-50481; 5-Nitro-2,N,N-trimethylbenzenesulfonamide; BRL 50481

登记号

• CAS号: 433695-36-4
• MDL号: MFCD03039912
• PubChem SID: 24277757; 162220572
• PubChem CID: 2921148
• CHEMBL: 484928
• Chemspider ID: 2194720
• 维基百科标题: BRL-50481

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4800344
• LogD (pH = 7.4): 1.4800344
• Log P: 1.4800344
• 摩尔折射率: 60.3752 cm^3
• 极化性: 23.019617 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: >10 mg/mL; H2O: insoluble
• 外观: Off-White Solid; white to off-white solid
• 熔点: 65-67°C

安全信息

• 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: 2-8°C

药理学性质

• 相关基因信息: human ... PDE7A(5150), PDE7B(27115)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H12N2O4S

详细说明

Sigma Aldrich - B0936

Biochem/physiol Actions
BRL 50481 is a potent and selective PDE7 inhibitor (IC50 = 260 nM).
Legal Information
Sold for research purposes under agreement from GlaxoSmithKline

Toronto Research Chemicals - B677750

A PDE7 inhibitor that has acceptable selectivity for in vivo studies.

参考文献

• Smith, S.J., et al.: Mol. Pharmacol., 66, 1679 (2004)