methyl 5-hydroxypyridine-3-carboxylate

• ChemBase编号: 69846
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: C(=O)(c1cc(cnc1)O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-6(9)4-8-3-5/h2-4,9H,1H3
• InChIKey: KJJSHOHQQHACLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-hydroxypyridine-3-carboxylate
• IUPAC传统名: methyl 5-hydroxypyridine-3-carboxylate
• 别名: 5-羟基-3-吡啶羧酸甲酯; 甲基5-羟基烟酸酯; 5-羟基烟酸甲酯; methyl 5-hydroxypyridine-3-carboxylate; Methyl 5-hydroxynicotinate; Methyl 5-hydroxypyridine-3-carboxylate; Methyl 5-hydroxynicotinate 98%; 5-Hydroxy nicotinic acid methyl ester; Methyl 5-hydroxynicotinate; Methyl 5-hydroxy-3-pyridinecarboxylate

登记号

• CAS号: 30766-22-4
• MDL号: MFCD00191521
• PubChem SID: 162035571
• PubChem CID: 354317

理论计算性质

• Acid pKa: 8.305666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45203555
• LogD (pH = 7.4): 0.40569305
• Log P: 0.45548505
• 摩尔折射率: 37.9073 cm^3
• 极化性: 14.51942 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 192 - 194°C; 195-197°C
• 疏水性(logP): 1.136

安全信息

• 保存注意事项: IRRITANT; Irritant/Corrosive/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37/38-41
• 安全公开号: 26-39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥96.5% (HPLC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO3

详细说明

Sigma Aldrich - 689246

包装
1 g in poly tube
5 g in poly bottle