2-[4-hydroxy-3-nitro(2H3)phenyl](2H2)acetic acid

• ChemBase编号: 170980
• 分子式: C8H7NO5
• 平均质量: 197.14488
• 单一同位素质量: 197.03242233
• SMILES: c1c(c(cc(c1)CC(=O)O)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
• InChIKey: QBHBHOSRLDPIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-3-nitro(^2H₃)phenyl](^2H₂)acetic acid
• IUPAC传统名: [4-hydroxy-3-nitro(^2H₃)phenyl](^2H₂)acetic acid
• 别名: 4-Hydroxy-3-nitrobenzeneacetic Acid-d5; 4-Hydroxy-5-nitrophenylacetic Acid-d5; Antibiotic T 0007B1-d5; Antibiotic T 000B1-d5; m-Nitro-p-hydroxyphenylacetic Acid-d5; NHPA-d5; 4-Hydroxy-3-nitrophenylacetic Acid-d5

登记号

• CAS号: 929709-59-1
• PubChem SID: 164226890
• PubChem CID: 71749210

理论计算性质

• Acid pKa: 2.8618011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3902909
• LogD (pH = 7.4): -3.2448661
• Log P: 1.2474129
• 摩尔折射率: 46.6712 cm^3
• 极化性: 17.198406 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948687

A labelled metabolite of Nitrotyrosine (N597000), which is excreted in the urine.

参考文献

• an der Vliet, A., et al.: J. Biol. Chem., 272, 7617 (1997)
• Tabrizi-Fard, M., et al.: Drug Metab. Dispos., 27, 429 (1997)
• Souza, J., et al.: Arch. Biochem. Biophys., 380, 360 (1997)