2-amino-1-methyl-4,5-dihydro-1H-imidazole-4,5-dione; trifluoroacetic acid

• ChemBase编号: 245152
• 分子式: C6H6F3N3O4
• 平均质量: 241.1247496
• 单一同位素质量: 241.03104035
• SMILES: N1=C(N(C(=O)C1=O)C)N.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1N=C(N(C1=O)C)N
• InChI: InChI=1S/C4H5N3O2.C2HF3O2/c1-7-3(9)2(8)6-4(7)5;3-2(4,5)1(6)7/h1H3,(H2,5,6,8);(H,6,7)
• InChIKey: GHPYTJVVEFSXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-methyl-4,5-dihydro-1H-imidazole-4,5-dione; trifluoroacetic acid
• IUPAC传统名: 2-amino-1-methylimidazole-4,5-dione; trifluoroacetic acid
• 别名: 2-amino-1-methyl-4,5-dihydro-1H-imidazole-4,5-dione; trifluoroacetic acid

登记号

• MDL号: MFCD22741305
• PubChem SID: 164301062
• PubChem CID: 71757657

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3623059
• LogD (pH = 7.4): -1.3622768
• Log P: -1.3622764
• 摩尔折射率: 28.3015 cm^3
• 极化性: 10.691607 Å^3
• 极化表面积: 75.76 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: 138 - 140°C
• 疏水性(logP): -1.482

产品相关信息

• 纯度: 95%