3-hydroxypyridine-2-carboxylic acid

• ChemBase编号: 13743
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: n1c(c(ccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1O
• InChI: InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)
• InChIKey: BRARRAHGNDUELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxypyridine-2-carboxylic acid
• IUPAC传统名: 3-hydroxypicolinic acid
• 别名: 3-羟基-2-吡啶甲酸; 3-羟基-2-吡啶甲酸; 3-羟基吡啶-2-羧酸; 3-羟基吡啶-2-羧酸; 3-Hydroxypicolinic acid; 3-HPA; 3-Hydroxypicolinic acid; 3-hydroxy-2-pyridinecarboxylic acid; 3-Hydroxypicolinic acid; 3-hydroxypyridine-2-carboxylic acid; 2-pyridinecarboxylic acid, 3-hydroxy-; 3-Hydroxypyridine-2-carboxylic acid; 3-Hydroxypyridine-2-carboxylic acid

登记号

• CAS号: 874-24-8
• EC号: 212-859-0
• MDL号: MFCD00006294
• Beilstein号: 118954
• PubChem SID: 24879994; 24849221; 24879992; 160977050
• PubChem CID: 13401
• CHEBI ID: 63432
• Chemspider ID: 12827
• 维基百科标题: 3-Hydroxypicolinic_acid

理论计算性质

• Acid pKa: 0.42377347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6322474
• LogD (pH = 7.4): -1.8045297
• Log P: -0.5079095
• 摩尔折射率: 32.7662 cm^3
• 极化性: 12.471947 Å^3
• 极化表面积: 70.42 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

• 外观: Light yellow needles
• 熔点: 208-212°C; 213-218 °C(lit.); 213-218°C; 213-219(dec.)°C; 219 - 221°C; ca 214°C dec.
• 疏水性(logP): -1.926

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• 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: 26-28; 26-37
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥96.0% (T); ≥99.0% (HPLC); 95%; 98%
• 级别: matrix substance for MALDI-MS; purum
• 痕量阳离子: Ba: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤20 mg/kg; K: ≤20 mg/kg; Mg: ≤50 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤50 mg/kg
• 适用分析物: oligonucleotides; oligosaccharides
• Empirical Formula (Hill Notation): C6H5NO3

详细说明

Sigma Aldrich - 152307

Application
包括汞(II)1和钐(III)在内的各种金属络合物的配体。2
包装
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 56197

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 56197.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.