4-nitrophenyl 2-(furan-2-ylmethanesulfinyl)acetate

• ChemBase编号: 175174
• 分子式: C13H11NO6S
• 平均质量: 309.29454
• 单一同位素质量: 309.03070808
• SMILES: c1(ccc(cc1)[N+](=O)[O-])OC(=O)CS(=O)Cc1ccco1
• Canonical SMILES: O=S(Cc1ccco1)CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2
• InChIKey: AIVSDRDWRLUYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl 2-(furan-2-ylmethanesulfinyl)acetate; 4-nitrophenyl 2-[(furan-2-yl)methanesulfinyl]acetate
• IUPAC传统名: 4-nitrophenyl 2-(furan-2-ylmethanesulfinyl)acetate
• 别名: 2-[(2-Furanylmethyl)sulfinyl]acetic Acid 4-Nitrophenyl Ester; [(2-Furanylmethyl)sulfinyl]acetic Acid 4-Nitrophenyl Ester; p-Nitrophenyl 2-(Furfurylsulfinyl)acetate; 4-Nitrophenyl 2-(furfurylsulfinyl)acetic acid

登记号

• CAS号: 123855-55-0
• PubChem SID: 164231084
• PubChem CID: 14514722

理论计算性质

• Acid pKa: 12.861549
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.207431
• LogD (pH = 7.4): 1.2074295
• Log P: 1.207431
• 摩尔折射率: 74.6799 cm^3
• 极化性: 28.676907 Å^3
• 极化表面积: 99.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - N503565

p-Nitrophenyl 2-(Furfurylsulfinyl)acetate is a furfurylsulfinyl derivative with gastroprotective activity. p-Nitrophenyl 2-(Furfurylsulfinyl)acetate is used in the preparation of histamine H2-receptor antagonist.

参考文献

• Hirakawa, N. et al.: Chem. Pharmac. Bull., 46, 616 (1998)
• Zhu, R. et al.: Hef. Gong. Dax. Xue. Zir. Kex., 28, 1346 (1998)