N-(diaminomethylidene)ethan(15N)amide

• ChemBase编号: 169813
• 分子式: C3H7N3O
• 平均质量: 104.08740669
• 单一同位素质量: 104.05001654
• SMILES: [15NH2]C(=[15N]C(=O)C)[15NH2]
• Canonical SMILES: [15NH2]C(=[15N]C(=O)C)[15NH2]
• InChI: InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7)/i4+1,5+1,6+1
• InChIKey: NGGXACLSAZXJGM-VMGGCIAMSA-N

名称和登记号

名称

• IUPAC标准名: N-(diaminomethylidene)ethan(^1^5N)amide
• IUPAC传统名: N-(diaminomethylidene)ethan(^1^5N)amide
• 别名: N-(Aminoiminomethyl)urea-15N4; Amidinourea-15N4 Sulfate; Carbamylguanidine-15N4 Sulfate; Dicyanodiamidine-15N4 Sulfate; Diuretamidine-15N4 Sulfate; Guanyl Urea-15N4

登记号

• CAS号: 1185070-88-5
• PubChem SID: 162263945
• PubChem CID: 71317179

理论计算性质

• Acid pKa: 18.310833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7069031
• LogD (pH = 7.4): -1.7004174
• Log P: -1.7003341
• 摩尔折射率: 24.8098 cm^3
• 极化性: 9.401686 Å^3
• 极化表面积: 81.47 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: Water
• 外观: Off-White Paste

详细说明

Toronto Research Chemicals - G844502

Labelled Guanylurea. It is used for detecting and determining Ni and its separation from Co and other metals.

参考文献

• Jacob, K.D., et al.: J. Agric. Res., 28, 37 (1924)