Nicotinic acid N-oxide
(Synonyms: 烟酸-N-氧化物) 目录号 : GC36740
Nicotinic acid N-oxide (Oxiniacic acid, Nicotinic acid 1-oxide) is nicotinic acid derivative that acts as a ligand and forms lead-carboxylate complexes having phosphorescent properties.
Cas No.:2398-81-4
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
Nicotinic acid N-oxide (Oxiniacic acid, Nicotinic acid 1-oxide) is nicotinic acid derivative that acts as a ligand and forms lead-carboxylate complexes having phosphorescent properties.
| Cas No. | 2398-81-4 | SDF | |
| 别名 | 烟酸-N-氧化物 | ||
| Canonical SMILES | O=C(C(C=CC=1)=CN1=O)O | ||
| 分子式 | C6H5NO3 | 分子量 | 139.11 |
| 溶解度 | DMSO: ≥ 25 mg/mL (179.71 mM); Water: 0.1 mg/mL (0.72 mM) | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 7.1886 mL | 35.9428 mL | 71.8856 mL |
| 5 mM | 1.4377 mL | 7.1886 mL | 14.3771 mL |
| 10 mM | 0.7189 mL | 3.5943 mL | 7.1886 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of nicotinic acid and its N-oxide
Spectrochim Acta A Mol Biomol Spectrosc 2011 Sep;79(5):1316-25.PMID:21704552DOI:10.1016/j.saa.2011.04.062.
FTIR and Raman spectra of nicotinic acid and its N-oxide have been recorded and analyzed. The stabilities, optimized molecular geometries, APT charges and vibrational characteristics for the two possible conformers of nicotinic acid and its N-oxide have been computed using DFT method. The E (trans) conformers of both the molecules are found to be more stable and less polar than their respective Z (cis) conformers. Due to addition of an O atom at the N1 site in nicotinic acid the magnitudes of atomic charges on all the H atomic sites of the Nicotinic acid N-oxide molecule are found to increase. Most of the vibrational frequencies have nearly the same magnitude for the two conformers of both the molecules. However, significant changes are noticed in their IR intensities, Raman activities and depolarization ratios of the Raman bands. The calculated frequencies have been correlated with the experimental frequencies.
Tetra-aqua-bis(3-carboxyl-atopyridine N-oxide-κO)cadmium(II)
Acta Crystallogr Sect E Struct Rep Online 2009 Jun 17;65(Pt 7):m785.PMID:21582713DOI:10.1107/S1600536809022430.
In the title complex, [Cd(C(6)H(4)NO(3))(2)(H(2)O)(4)], the Cd(II) atom is situated on a crystallographic centre of inversion. The Cd(II) atom shows a slightly distorted octa-hedral geometry and is coordinated by four O atoms from water mol-ecules and two O atoms from deprotonated carboxyl groups of Nicotinic acid N-oxide ligands. The mononuclear complex mol-ecules are linked by O-H⋯O hydrogen bonds, forming a three-dimensional network structure.
NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of Nicotinic acid N-oxide: A combined experimental and theoretical study
Spectrochim Acta A Mol Biomol Spectrosc 2012 Jan;85(1):145-54.PMID:22001008DOI:10.1016/j.saa.2011.09.048.
In this work, the experimental and theoretical UV, NMR, and vibrational features of Nicotinic acid N-oxide (abbreviated as NANO, C(6)H(5)NO(3)) were studied. The ultraviolet (UV) absorption spectrum of studied compound that dissolved in water was examined in the range of 200-800nm. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400cm(-1) and 3500-50cm(-1), respectively. The (1)H and (13)C NMR spectra in DMSO were recorded. The geometrical parameters, energies and the spectroscopic properties of NANO were obtained for all four conformers from density functional theory (DFT) B3LYP/6-311++G(d,p) basis set calculations. There are four conformers, C(n), n=1-4 for this molecule. The computational results identified the most stable conformer of title molecule as the C1 form. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. (13)C and (1)H nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, absorption wavelengths, HOMO and LUMO energies, were performed by CIS approach. Finally the calculation results were applied to simulate infrared, Raman, and UV spectra of the title compound which show good agreement with observed spectra.
Two series of reactant's ratio-dependent lanthanide organic frameworks derived from Nicotinic acid N-oxide and oxalate: synthesis, crystal structures and luminescence properties
Dalton Trans 2015 Mar 14;44(10):4601-12.PMID:25656108DOI:10.1039/c4dt03668a.
Two series of lanthanide(III)–organic frameworks with the molecular formula [Ln2(NNO)2(OX)2(H2O)4]n (Ln = Eu 1, Tb 2, Sm 3, Dy 4, Gd 5) and [Ln2(NNO)4(OX)(H2O)2]n (Ln = Eu 6, Tb 7, Sm 8, Dy 9, Gd 10) were synthesized successfully under the same hydrothermal conditions with nicotinic N-oxide (HNNO) and oxalic acid (H2OX) as the mixed ligands merely through varying the molar ratio of the reactants. The compounds were characterized by IR, elemental analysis, UV, TG-DTA and powder X-ray diffraction (XRD). X-ray single-crystal diffraction analyses of compounds 1 and 7 selected as representatives and powder XRD analysis of the compounds revealed that both the series of compounds feature three-dimensional (3-D) open frameworks, and crystallize in the triclinic P1 space group while with different unit cell parameters. In compound 1, pairs of Eu(3+) ions and pairs of NNO(−) ligands connect with each other alternately to form a 1-D infinite Eu-NNO double chain, the adjacent 1-D double-chains are then joined together through OX(2−) ligands leading to a 2D layer, the 2-D layers are further ‘pillared’ by OX(2−) ligands resulting in a 3-D framework. In compound 7, the 1-D Tb-NNO infinite chain and its 2-D layer are formed in an almost similar fashion to that in compound 1. The difference between the structures of the two compounds 1 and 7 is that the adjacent 2-D layers in compound 7 are further connected by NNO(−) ligands resulting in a 3-D framework. The photoluminescence properties and energy transfer mechanism of the compounds were studied systematically. The energy level of the lowest triplet states of the HNNO ligand (23148 cm(−1)) was determined based on the phosphorescence spectrum of compound 5 at 77 K. The (5)D0 (Eu(3+)) and (5)D4 (Tb(3+)) emission lifetimes are 0.46 ms, 0.83 ms, 0.69 ms and 0.89 ms and overall quantum yields are 1.03%, 3.29%, 2.58% and 3.78% for the compounds 1, 2, 6 and 7, respectively.