2-methyl-2H-indazole-3-carboxylic acid

• ChemBase编号: 88969
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: n1c2ccccc2c(n1C)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H,1H3,(H,12,13)
• InChIKey: ABRISPFTOZIXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2H-indazole-3-carboxylic acid
• IUPAC传统名: 2-methylindazole-3-carboxylic acid
• 别名: 2-Methyl-2H-indazole-3-carboxylic acid 97%; 2-methyl-2H-indazole-3-carboxylic acid; 2-Methyl-2H-indazole-3-carboxylic Acid; 2-Methylindazole-3-carboxylic Acid

登记号

• CAS号: 34252-44-3
• MDL号: MFCD07368556; MFCDN/A7368556
• PubChem SID: 162075855
• PubChem CID: 7060537

理论计算性质

• Acid pKa: 3.2291687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8968933
• LogD (pH = 7.4): -2.0863593
• Log P: 1.354017
• 摩尔折射率: 58.1733 cm^3
• 极化性: 18.746117 Å^3
• 极化表面积: 55.12 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 217-219°C; 232-235°C dec.

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - M313460

A reagent used to synthesize 5-HT2A and 5-HT3 receptor ligands for use in treating CNS-related disorders.

参考文献

• Bermudez, J., et al.: J. Med. Chem., 33, 1924 (1990)