1-[2-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

• ChemBase编号: 275478
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)CCO)ccc1.Cl
• Canonical SMILES: OCCN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl
• InChI: InChI=1S/C15H18N4O3.ClH/c1-10-14(15(21)22)16-17-19(10)13-4-2-3-11-9-18(7-8-20)6-5-12(11)13;/h2-4,20H,5-9H2,1H3,(H,21,22);1H
• InChIKey: RPCNNNZUYWXXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
• IUPAC传统名: 1-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-1,2,3-triazole-4-carboxylic acid hydrochloride
• 别名: 1-[2-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

登记号

• MDL号: MFCD18917368
• PubChem SID: 164331388
• PubChem CID: 53620294

理论计算性质

• Acid pKa: 2.7415981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5188107
• LogD (pH = 7.4): -1.5714885
• Log P: -1.5196589
• 摩尔折射率: 82.9552 cm^3
• 极化性: 31.194645 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 204 - 206°C
• 疏水性(logP): -1.177

产品相关信息

• 纯度: 95%