3-carbamoylpyridin-1-ium-1-olate

• ChemBase编号: 78880
• 分子式: C6H6N2O2
• 平均质量: 138.12404
• 单一同位素质量: 138.04292744
• SMILES: [n+]1(cc(ccc1)C(=O)N)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N
• InChI: InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
• InChIKey: USSFUVKEHXDAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoylpyridin-1-ium-1-olate
• IUPAC传统名: 3-carbamoylpyridin-1-ium-1-olate; 3-pyridinecarboxamide, 1-oxide
• 别名: 烟酰胺N-氧化物; Nicotinamide N-oxide; 3-Pyridinecarboxamide; Oxynicotinamide; Nicotinamide N-oxide; 1-Oxide 3-Pyridinecarboxamide; Nicotinamide 1-Oxide; NSC 168416; NSC 30531; Niacinamide N-Oxide; Pyridine-3-carboxamide 1-Oxide

登记号

• CAS号: 1986-81-8
• EC号: 217-859-4
• MDL号: MFCD00006202
• PubChem SID: 162043643; 24897634
• PubChem CID: 72661

理论计算性质

• Acid pKa: 12.763094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6539445
• LogD (pH = 7.4): -1.6539416
• Log P: -1.6539433
• 摩尔折射率: 36.669 cm^3
• 极化性: 12.798193 Å^3
• 极化表面积: 68.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSo
• 外观: White Solid
• 熔点: 291-293 °C (dec.)(lit.); 291-293°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 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
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97%; ≥98%; 98%
• Empirical Formula (Hill Notation): C6H6N2O2

详细说明

MP Biomedicals - 02155828

Purity: ≥97% Crystalline

Sigma Aldrich - N3258

Biochem/physiol Actions
Nicotinamide N-oxide is a niacin-related compound used in studies of mechanisms of niacin-related granulocyte differentiation of cells such as human promyelocytic leukemia cells (HL-60). Nicotinamide N-oxide reduced expression of c-myc in HL-60 cell line.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N3258.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - N407760

A metabolite of Nicotinamide.

参考文献

• Musfeld, C., et al.: J. Pharm. Biomed. Anal., 24, 391 (2001)
• Sakakibara, Y., et al.: Brain Res., 931, 68 (2001)
• Zielonka, J., et al.: Chem. Res. Toxicol., 19, 668 (2001)
• Wieczorkowska, M., et al.: Pharmacol. Rep., 59, 216 (2001)