6-hydroxypyridine-2-carboxylic acid

• ChemBase编号: 15113
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: C(=O)(O)c1nc(O)ccc1
• Canonical SMILES: Oc1cccc(n1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: VRCWSYYXUCKEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxypyridine-2-carboxylic acid
• IUPAC传统名: 6-hydroxypyridine-2-carboxylic acid
• 别名: 6-羟基吡啶-2-羧酸; 6-羟基吡啶甲酸; 6-羟基吡啶-2-羧酸; 6-羟基吡啶甲酸; 6-Hydroxypyridine-2-carboxylic acid; 6-Hydroxypyridine-2-carboxylic acid; 6-Hydroxypicolinic acid; 6-Hydroxy-2-pyridinecarboxylic acid; 6-Hydroxy-2-pyridine carboxylic acid; 6-Hydroxypicolinic acid; 6-Hydroxypyridine-2-carboxylic acid; 6-hydroxypicolinic acid

登记号

• CAS号: 19621-92-2
• MDL号: MFCD00192220; MFCD08457950
• Beilstein号: 115842
• PubChem SID: 24863659; 160978420
• PubChem CID: 242721

理论计算性质

• Acid pKa: 3.6322424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8377989
• LogD (pH = 7.4): -2.2643287
• Log P: 1.0898988
• 摩尔折射率: 33.0797 cm^3
• 极化性: 12.472643 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

• 熔点: ~280 °C (dec.); 270 °C (dec.)(lit.); 270°C(dec)

安全信息

• 保存注意事项: IRRITANT
• 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
• TSCA收录: false
• 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: ≥97.0% (HPLC); 95%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C6H5NO3

详细说明

Sigma Aldrich - 384305

包装
25 g in poly bottle
5 g in glass bottle