7-nitro-1H-indole-2-carboxylic acid

• ChemBase编号: 34854
• 分子式: C9H6N2O4
• 平均质量: 206.15494
• 单一同位素质量: 206.03275668
• SMILES: [nH]1c2c([N+](=O)[O-])cccc2cc1C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)
• InChIKey: BIUCOFQROHIAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-nitro-1H-indole-2-carboxylic acid
• IUPAC传统名: 7-nitro-1H-indole-2-carboxylic acid
• 别名: 7-硝基吲哚-2-甲酸; 7-Nitro-1H-indole-2-carboxylic acid; CRT0044876; 7-Nitro-1H-indole-2-carboxylic acid; 7-Nitroindole-2carboxylic acid; NSC 69877; CRT0044876; 7-Nitroindole-2-carboxylic acid 95%+; 7-Nitroindole-2-carboxylic acid

登记号

• CAS号: 6960-45-8
• EC号: 230-154-6
• MDL号: MFCD00044720
• PubChem SID: 160998161
• PubChem CID: 81409

理论计算性质

• Acid pKa: 3.54645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3573947
• LogD (pH = 7.4): -1.7712691
• Log P: 1.589576
• 摩尔折射率: 50.5987 cm^3
• 极化性: 19.784101 Å^3
• 极化表面积: 96.23 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: >20 mg/mL
• 外观: powder
• 熔点: 249 - 251°C; 264-266°C
• 疏水性(logP): 2.115

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36-43
• 安全公开号: 26-36/37; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H319-H335; H319-H334
• GHS警示性声明: P261-P305 + P351 + P338-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: room temp

药理学性质

• 作用靶点: DNA/RNA Synthesis

产品相关信息

• 纯度: ≥98% (HPLC); 90%; 95%; 96%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C9H6N2O4

详细说明

Sigma Aldrich - C0496

Biochem/physiol Actions
CRT0044876 targets the apurinic endonuclease (APE1) active site and inhibits its 3′-phosphodiesterase and 3′-phosphatase activities-essential steps in excision repair-with minimal effects on endonuclease IV, BamH1 restriction endonuclease, or topoisomerase I even at concentrations as high as 100 μM. At non-cytotoxic concentrations, CRT0044876 potentiates the cytotoxicity of several DNA base-targeting compounds, with accumulation of apurinic sites.