2-amino-1-(13C)methyl-4,5-dihydro(2,4,5-13C3)-1H-imidazol-4-one

• ChemBase编号: 165029
• 分子式: C4H7N3O
• 平均质量: 117.08849935
• 单一同位素质量: 117.07233121
• SMILES: N1=[13C](N([13CH2][13C]1=O)[13CH3])N
• Canonical SMILES: O=[13C]1N=[13C](N([13CH2]1)[13CH3])N
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i1+1,2+1,3+1,4+1
• InChIKey: DDRJAANPRJIHGJ-JCDJMFQYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(^1^3C)methyl-4,5-dihydro(2,4,5-^1^3C₃)-1H-imidazol-4-one
• IUPAC传统名: 2-amino-1-(^1^3C)methyl(2,4,5-^1^3C₃)-5H-imidazol-4-one
• 别名: 2-Amino-1,5-dihydro-1-(methyl-d3)-4H-imidazol-4-one; 1-(Methyl-d3)glycocyamidine; 1-(Methyl-d3)hydantoin-2-imide; 2-Amino-1-(methyl-d3)-1,5-dihydroimidazol-4-one; 2-Amino-1-(methyl-d3)imidazolin-4-one; NSC 13123-d3; TEGO Cosmo C 250-d3; Creatinine-d3

登记号

• CAS号: 143827-20-7
• PubChem SID: 162259162
• PubChem CID: 71315002

理论计算性质

• Acid pKa: 5.9661527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5927732
• LogD (pH = 7.4): -2.8975937
• Log P: -1.4594195
• 摩尔折射率: 28.32 cm^3
• 极化性: 10.516907 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid
• 熔点: >245°C (dec)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C781502

Labelled Creatinine. The end product of creatine catabolism. Normal constituent of urine. Also found together with creatine in muscle tissues and blood. Occurs in all soils and in grain seeds and other vegetable matter. Has been found in certain fish and

参考文献

• Folin, et al.: J. Biol. Chem., 17, 463 (1914)