pyridazine-4-carboxylic acid

• ChemBase编号: 10509
• 分子式: C5H4N2O2
• 平均质量: 124.09746
• 单一同位素质量: 124.02727738
• SMILES: c1nncc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnnc1
• InChI: InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-7-3-4/h1-3H,(H,8,9)
• InChIKey: JUSIWJONLKBPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridazine-4-carboxylic acid
• IUPAC传统名: pyridazine-4-carboxylic acid
• 别名: 4-哒嗪羧酸; 哒嗪-4-羧酸; 4-Carboxypyridazine; 4-Pyridazinecarboxylic acid; Pyridazine-4-carboxylic acid; 1(2H)-Pyrazinecarboxylic Acid; Pyrzine-4-carboxylic Acid; 4-Pyridazinecarboxylic Acid; 4-Pyridazine carboxylic acid; Pyridazine-4-carboxylic acid

登记号

• CAS号: 50681-25-9
• MDL号: MFCD00011576
• PubChem SID: 160973816; 24857927
• PubChem CID: 2761046

理论计算性质

• Acid pKa: 3.6708188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3940125
• LogD (pH = 7.4): -3.883768
• Log P: -0.5666137
• 摩尔折射率: 31.0206 cm^3
• 极化性: 10.973915 Å^3
• 极化表面积: 63.08 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: 237-240°C; 244(dec.)°C; 244.2 °C (dec.)(lit.); ca 244°C dec.
• 疏水性(logP): -0.481

安全信息

• 保存注意事项: IRRITANT; 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: 26-37; 26-37/39
• 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: 95%; 97%; 97+%
• Empirical Formula (Hill Notation): C5H4N2O2

详细说明

Sigma Aldrich - 297763

包装
1, 5 g in glass bottle

Toronto Research Chemicals - P991270

4-Pyridazinecarboxylic Acid is the pyridazine analog of Nicotinic Acid (N429250). 4-Pyridazinecarboxylic Acid is a glutamate racemase inhibitor. It is also used in characterization study of nicotinic acid receptors in mouse macrophages

参考文献

• Lorenzen, A. et al.: Biochem. Pharmacol., 64, 645 (2002)
• Whalen, K.L. et al.: Mol. Inform., 30, 459 (2002)