potassium 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

• ChemBase编号: 33582
• 分子式: C7H8KN3O2
• 平均质量: 205.25562
• 单一同位素质量: 205.02535819
• SMILES: c1(n2c(nn1)CCCC2)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc2n1CCCC2.[K+]
• InChI: InChI=1S/C7H9N3O2.K/c11-7(12)6-9-8-5-3-1-2-4-10(5)6;/h1-4H2,(H,11,12);/q;+1/p-1
• InChIKey: HSMLNXZPBWLCTF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• IUPAC传统名: potassium 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• 别名: Potassium 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate; Potassium 5,6,7,8-tetrahydro[1,2,4]triazolo-[4,3-a]pyridine-3-carboxylate

登记号

• MDL号: MFCD12026866
• PubChem SID: 160996889
• PubChem CID: 46736927

理论计算性质

• Acid pKa: 3.1484172
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.424724
• LogD (pH = 7.4): -3.5139413
• Log P: -0.21495344
• 摩尔折射率: 53.6332 cm^3
• 极化性: 15.106115 Å^3
• 极化表面积: 70.84 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
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C7H8KN3O2

详细说明

Sigma Aldrich - CBR01088

Analysis Note
may contain up to 0.5 eq water
Other Notes
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