2-hydroxy-2,2-bis(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid hydrochloride

• ChemBase编号: 262103
• 分子式: C8H11ClN6O3
• 平均质量: 274.66434
• 单一同位素质量: 274.05811592
• SMILES: C(c1ncnn1C)(c1ncnn1C)(C(=O)O)O.Cl
• Canonical SMILES: OC(=O)C(c1ncnn1C)(c1ncnn1C)O.Cl
• InChI: InChI=1S/C8H10N6O3.ClH/c1-13-5(9-3-11-13)8(17,7(15)16)6-10-4-12-14(6)2;/h3-4,17H,1-2H3,(H,15,16);1H
• InChIKey: HMSHMZYTOITSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2,2-bis(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid hydrochloride
• IUPAC传统名: hydroxybis(2-methyl-1,2,4-triazol-3-yl)acetic acid hydrochloride
• 别名: 2-hydroxy-2,2-bis(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid hydrochloride

登记号

• MDL号: MFCD12913068
• PubChem SID: 164318013
• PubChem CID: 45791970

理论计算性质

• Acid pKa: 2.4655564
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.147426
• LogD (pH = 7.4): -4.7189984
• Log P: -1.400851
• 摩尔折射率: 78.5915 cm^3
• 极化性: 20.39667 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -3.919

产品相关信息

• 纯度: 95%