methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate hydrochloride

• ChemBase编号: 55739
• 分子式: C5H9ClN4O2
• 平均质量: 192.60356
• 单一同位素质量: 192.04140323
• SMILES: n1c(n[nH]c1CC(=O)OC)N.Cl
• Canonical SMILES: COC(=O)Cc1nc(n[nH]1)N.Cl
• InChI: InChI=1S/C5H8N4O2.ClH/c1-11-4(10)2-3-7-5(6)9-8-3;/h2H2,1H3,(H3,6,7,8,9);1H
• InChIKey: BQMZIQANWPKELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate hydrochloride; methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate hydrochloride
• IUPAC传统名: methyl 2-(5-amino-2H-1,2,4-triazol-3-yl)acetate hydrochloride; methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate hydrochloride
• 别名: Methyl (3-amino-1H-1,2,4-triazol-5-yl)acetate hydrochloride; methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate hydrochloride

登记号

• MDL号: MFCD19103320
• PubChem SID: 162060502
• PubChem CID: 52997048

理论计算性质

• Acid pKa: 7.403484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.050332323
• LogD (pH = 7.4): -0.31270766
• Log P: -0.024983138
• 摩尔折射率: 38.8308 cm^3
• 极化性: 13.830656 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 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

• 成盐信息: HCl