6-chloropyridazine-3-carboxylic acid

• ChemBase编号: 24805
• 分子式: C5H3ClN2O2
• 平均质量: 158.54252
• 单一同位素质量: 157.98830503
• SMILES: c1(nnc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H,9,10)
• InChIKey: HHGZQZULOHYEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloropyridazine-3-carboxylic acid
• IUPAC传统名: 6-chloropyridazine-3-carboxylic acid
• 别名: 3-Carboxy-6-chloropyridazine; 6-Chloropyridazine-3-carboxylic acid 97%; 3-Chloropyridazine-6-carboxylic Acid; 6-Chloro-3-pyridazinecarboxylic Acid; 6-Chloropyridazine-3-carboxylic acid

登记号

• CAS号: 5096-73-1
• MDL号: MFCD00160464
• PubChem SID: 160988112
• PubChem CID: 6415762

理论计算性质

• Acid pKa: 3.442746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4046936
• LogD (pH = 7.4): -2.7486725
• Log P: 0.64345855
• 摩尔折射率: 36.5147 cm^3
• 极化性: 13.0339365 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

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%; min 98%

详细说明

Toronto Research Chemicals - C380550

A pyradazine derivative used in the preparation of stearoyl-CoA desaturase inhibitors.

参考文献

• Isabel, E. et al.: Bioorg. Med. Chem. Lett., 21, 479 (2011)