3-{[4-(aminomethyl)phenyl]methyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride

• ChemBase编号: 257832
• 分子式: C13H18ClN3O2
• 平均质量: 283.75392
• 单一同位素质量: 283.10875451
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c1-13(2)11(17)16(12(18)15-13)8-10-5-3-9(7-14)4-6-10;/h3-6H,7-8,14H2,1-2H3,(H,15,18);1H
• InChIKey: QQEYHKFSHQCZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(aminomethyl)phenyl]methyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride
• IUPAC传统名: 3-{[4-(aminomethyl)phenyl]methyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride
• 别名: 3-[4-(aminomethyl)benzyl]-5,5-dimethylimidazolidine-2,4-dione hydrochloride

登记号

• MDL号: MFCD11505556
• PubChem SID: 164313742
• PubChem CID: 18975786

理论计算性质

• Acid pKa: 11.802518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.362522
• LogD (pH = 7.4): -1.422175
• Log P: 0.6252273
• 摩尔折射率: 68.236 cm^3
• 极化性: 26.43119 Å^3
• 极化表面积: 75.43 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

• 熔点: 254 - 256°C
• 疏水性(logP): 0.693

产品相关信息

• 纯度: 95%