2-(1H-indazol-1-yl)acetic acid

• ChemBase编号: 33062
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: n1(ncc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)6-11-8-4-2-1-3-7(8)5-10-11/h1-5H,6H2,(H,12,13)
• InChIKey: ZNRZBEVYWWQQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)acetic acid
• IUPAC传统名: indazol-1-ylacetic acid
• 别名: 2-(1H-indazol-1-yl)acetic acid; 1H-Indazol-1-ylacetic acid; INDAZOL-1-YL-ACETIC ACID; 1H-Indazol-1-ylacetic acid

登记号

• CAS号: 32829-25-7
• MDL号: MFCD02938037
• PubChem SID: 160996369
• PubChem CID: 6422830

理论计算性质

• Acid pKa: 3.9557195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6548822
• LogD (pH = 7.4): -2.286397
• Log P: 0.89796704
• 摩尔折射率: 57.3737 cm^3
• 极化性: 18.827744 Å^3
• 极化表面积: 55.12 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: 188 - 190°C
• 疏水性(logP): 1.245

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C9H8N2O2

详细说明

Sigma Aldrich - CBR00028

Other Notes
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