6-[(4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)amino]hexanoic acid; trifluoroacetic acid

• ChemBase编号: 10795
• 分子式: C12H16F3N3O6
• 平均质量: 355.2671496
• 单一同位素质量: 355.09911991
• SMILES: N1=C(NC(=O)CC1=O)NCCCCCC(=O)O.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)CCCCCNC1=NC(=O)CC(=O)N1
• InChI: InChI=1S/C10H15N3O4.C2HF3O2/c14-7-6-8(15)13-10(12-7)11-5-3-1-2-4-9(16)17;3-2(4,5)1(6)7/h1-6H2,(H,16,17)(H2,11,12,13,14,15);(H,6,7)
• InChIKey: FKXMDPLRKTYUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)amino]hexanoic acid; trifluoroacetic acid
• IUPAC传统名: 6-[(4,6-dioxo-1,5-dihydropyrimidin-2-yl)amino]hexanoic acid; trifluoroacetic acid
• 别名: 6-(4,6-Dioxo-1,4,5,6-tetrahydropyrimidin-2-yl-amino)hexanoic acid trifluoroacetate

登记号

• MDL号: MFCD06800640
• PubChem SID: 160974102
• PubChem CID: 45074734

理论计算性质

• Acid pKa: 4.498191
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.557326
• LogD (pH = 7.4): -4.035282
• Log P: -0.48291424
• 摩尔折射率: 57.4696 cm^3
• 极化性: 22.254456 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 7
• 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