1,3-bis[(E)-{[4-chloro(2H4)phenyl]methylidene}amino]guanidine

• ChemBase编号: 177586
• 分子式: C15H13Cl2N5
• 平均质量: 334.20322
• 单一同位素质量: 333.0548008
• SMILES: c1cc(ccc1/C=N/NC(=N)N/N=C/c1ccc(cc1)Cl)Cl
• Canonical SMILES: N=C(N/N=C/c1ccc(cc1)Cl)N/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+
• InChIKey: MOOFYEJFXBSZGE-LQGKIZFRSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis[(E)-{[4-chloro(^2H₄)phenyl]methylidene}amino]guanidine
• IUPAC传统名: 1,3-bis[(E)-{[4-chloro(^2H₄)phenyl]methylidene}amino]guanidine
• 别名: 2,2'-Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide-d8; Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide-d8; 1,3-Bis[(p-chlorobenzylidene)amino]guanidine-d8; 1,3-Bis(4-chlorobenzylideneamino)guanidine-d8; 1,3-Bis(p-chlorobenzylideneamino)guanidine-d8; Chimcoccid-d8; Khimcoccid-d8; Robenidine-d8

登记号

• PubChem SID: 164233496
• PubChem CID: 46782893

理论计算性质

• Acid pKa: 19.391619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.264113
• LogD (pH = 7.4): 4.3777533
• Log P: 4.379414
• 摩尔折射率: 122.6522 cm^3
• 极化性: 33.643322 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R639002

Labelled Robenidine (R639000). Robenidine is used as a coccidiostat.

参考文献

• Kantor, et al.: Science, 373, 168 (1970)
• Wong, et al.: Biochem. Biophys. Res. Commun., 46, 621 (1972)