(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

• ChemBase编号: 3507
• 分子式: C9H10N2O5
• 平均质量: 226.1861
• 单一同位素质量: 226.05897143
• SMILES: N[C@@H](Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
• InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
• IUPAC传统名: nitrotyrosine
• 别名: 3-硝基-L-酪氨酸; Meta-Nitro-Tyrosine; 3-NITRO-L-TYROSINE; 3-Nitro-L-tyrosine 99%; 3-Nitro-L-tyrosine; H-3-Nitro-Tyr-OH; 3-Nitro-L-tyrosine; 3-Nitrotyrosine; Nitrotyrosine; L-3-Nitrotyrosine; NSC 37413

登记号

• CAS号: 621-44-3
• EC号: 210-688-6
• MDL号: MFCD00007123
• Beilstein号: 2813157
• PubChem SID: 160966946; 46507718; 24886641; 24897825
• PubChem CID: 65124
• CHEBI ID: 44454
• Chemspider ID: 58633
• DrugBank ID: DB03867
• 维基百科标题: Nitrotyrosine

理论计算性质

JChem

• Acid pKa: 0.95839024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6069049
• LogD (pH = 7.4): -2.6061292
• Log P: -1.550771
• 摩尔折射率: 54.4219 cm^3
• 极化性: 20.514719 Å^3
• 极化表面积: 129.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.07
• LOG S: -2.18
• 溶解度: 1.49e+00 g/l

分子性质

理化性质

• 溶解度: Water
• 外观: Yellow Solid; yellow to green crystalline; Yellow to green crystalline solid
• 熔点: ~230 °C (dec.); 228-230°C; 233°C; 233-235 °C (dec.); 233-235 °C (dec.)(lit.); ca 230°C dec.
• 比旋光度: [α]20/D +4.5±0.5°, c = 3.2% in 1 M HCl; [α]22/D +3.8°, c = 1 in 1 M HCl

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ~99%; ≥98.0% (NT); 98%; 99%
• 级别: purum
• 线性分子式: O2NC6H3-4-(OH)CH2CH(NH2)CO2H

详细说明

MP Biomedicals - 05221138

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102460

Purity: ~99%
Yellowish-green crystals

DrugBank - DB03867

Drug information: experimental

Sigma Aldrich - N7389

Application
Marker for peroxynitrite.
Biochem/physiol Actions
Oxidant and cytotoxic agent.
包装
5, 10, 25 g in poly bottle

Sigma Aldrich - 851914

包装
25 g in poly bottle

Toronto Research Chemicals - N597000

A marker for peroxynitrite. Oxidant and cytotoxic agent.

参考文献

• Sekiguchi, M., et al.: Brain Res., 978, 228 (2003)
• van den Tweel, E., et al.: J. Neurobiol., 167, 64 (2003)
• Shirakura, T., et al.: Biol. Pharm. Bull., 28, 1658 (2003)