4-[(hydroxyimino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 157517
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: Cc1c(c(c(cn1)CO)/C=N/O)O
• Canonical SMILES: O/N=C/c1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H10N2O3/c1-5-8(12)7(3-10-13)6(4-11)2-9-5/h2-3,11-13H,4H2,1H3
• InChIKey: QXKIIRAOFHLZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(hydroxyimino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-[(hydroxyimino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 3-Hydroxy-5-hydroxymethyl-2-methylpyridine-4-carbaldehyde oxime; Pyridoxal oxime

登记号

• MDL号: MFCD01096428
• PubChem SID: 162251654
• PubChem CID: 5395731

理论计算性质

• Acid pKa: 8.159208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5775102
• LogD (pH = 7.4): -0.53295153
• Log P: -0.4619894
• 摩尔折射率: 47.6951 cm^3
• 极化性: 17.572588 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: UV1227100
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: for fluorescence
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C8H10N2O3

详细说明

Sigma Aldrich - 92426

Application
Fluorescence detection of organophosphorous nerve agents including Sarin, Soman and Tabun.
General description
Visit our Sensor Applications portal to learn more.