[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid

• ChemBase编号: 28665
• 分子式: C6H4N4O2
• 平均质量: 164.12156
• 单一同位素质量: 164.03342539
• SMILES: n12c(nnn1)ccc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C6H4N4O2/c11-6(12)4-1-2-5-7-8-9-10(5)3-4/h1-3H,(H,11,12)
• InChIKey: WIUSYICWELGOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid
• IUPAC传统名: [1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid
• 别名: Tetrazolo[1,5-a]pyridine-6-carboxylic acid; Tetrazolo[1,5-a]pyridine-6-carboxylic acid; [1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid

登记号

• CAS号: 7477-13-6
• MDL号: MFCD09971234
• PubChem SID: 160991972
• PubChem CID: 346463

理论计算性质

• Acid pKa: 3.5272462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5049571
• LogD (pH = 7.4): -2.906555
• Log P: 0.4605155
• 摩尔折射率: 51.407 cm^3
• 极化性: 14.032066 Å^3
• 极化表面积: 80.38 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: 216 - 218°C
• 疏水性(logP): 0.517

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C6H4N4O2

详细说明

Sigma Aldrich - CBR00015

Other Notes
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