2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid

• ChemBase编号: 22136
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: c1c(cc(c(c1)N1CC(OC(C1)C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)12-4-3-10(15(18)19)5-11(12)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
• InChIKey: UIPNFRABNZPIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid
• IUPAC传统名: 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid
• 别名: 4-(2-Carboxy-4-nitrophenyl)-2,6-dimethylmorpholine; 3-Carboxy-4-(2,6-dimethylmorpholin-4-yl)nitrobenzene; 2-(2,6-Dimethylmorpholin-4-yl)-5-nitrobenzoic acid; 5-Nitro-2-(2,6-dimethylmorpholin-4-yl)benzoic acid

登记号

• CAS号: 175136-71-7
• MDL号: MFCD00052231
• PubChem SID: 160985443
• PubChem CID: 24079255

理论计算性质

• Acid pKa: 4.0719028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85292315
• LogD (pH = 7.4): -0.8228818
• Log P: 2.2935064
• 摩尔折射率: 72.9796 cm^3
• 极化性: 26.78331 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172°C

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA收录: false