4,5-dimethoxy-2-nitrobenzaldehyde

• ChemBase编号: 28224
• 分子式: C9H9NO5
• 平均质量: 211.17146
• 单一同位素质量: 211.04807239
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)C=O
• InChI: InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3
• InChIKey: YWSPWKXREVSQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethoxy-2-nitrobenzaldehyde
• IUPAC传统名: 4,5-dimethoxy-2-nitrobenzaldehyde
• 别名: 6-硝基藜芦醛; 6-Nitroveratraldehyde; 6-Nitroveratraldehyde; 4,5-Dimethoxy-2-nitrobenzaldehyde; 6-Nitroveratraldehyde; 4,5-Dimethoxy-2-formylnitrobenzene; 3,4-Dimethoxy-6-nitrobenzaldehyde; DMNB; 4,5-Dimethoxy-6-nitrobenzaldehyde; 4,5-Dimethoxy-2-nitrobenzaldehyde

登记号

• CAS号: 20357-25-9
• EC号: 243-762-1
• MDL号: MFCD00007134
• Beilstein号: 395599
• PubChem SID: 24856896; 24724470; 160991531
• PubChem CID: 88505

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3103899
• LogD (pH = 7.4): 1.3103899
• Log P: 1.3103899
• 摩尔折射率: 51.8889 cm^3
• 极化性: 19.258854 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble22 mg/mL
• 外观: yellow solid
• 熔点: 131-133 °C(lit.); 131-135°C; 132-133°C; 133.2-134.5 °C

安全信息

• 保存注意事项: Air & Light Sensitive; IRRITANT; Irritant/Light Sensitive/Store under Argon
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC); 80%; 96%; 97%
• 级别: technical grade
• 线性分子式: O2NC6H2-3,4-(OCH3)2CHO
• Empirical Formula (Hill Notation): C9H9NO5

详细说明

Sigma Aldrich - D9192

Biochem/physiol Actions
DNA-dependent protein kinase (DNA-PK) inhibitor (IC50 = 15 μM), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells.

Sigma Aldrich - 279609

包装
5, 25 g in poly bottle