1,3-bis({[(4-chlorophenyl)methylidene]amino})guanidine hydrochloride

• ChemBase编号: 157669
• 分子式: C15H14Cl3N5
• 平均质量: 370.66416
• 单一同位素质量: 369.03147851
• SMILES: c1c(ccc(c1)Cl)/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.Cl
• InChI: InChI=1S/C15H13Cl2N5.ClH/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);1H
• InChIKey: LTWIBTYLSRDGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis({[(4-chlorophenyl)methylidene]amino})guanidine hydrochloride; 1,3-bis[(E)-[(4-chlorophenyl)methylidene]amino]guanidine hydrochloride
• IUPAC传统名: 1,3-bis({[(4-chlorophenyl)methylidene]amino})guanidine hydrochloride; robenidine hydrochloride hydrochloride
• 别名: 1,3-双[(4-氯苯亚甲基)氨基]胍 单盐酸盐; 双氯苄氨胍 盐酸盐; 1,3-Bis[(4-chlorobenzylidene)amino]guanidine monohydrochloride; Robenidine hydrochloride; 1,3-Bis[(p-chlorobenzylidene)amino]guanidine Hydrochloride; 1,3-Bis(4-chlorobenzylideneamino)guanidine Hydrochloride; 1,3-Bis(p-chlorobenzylideneamino)guanidine Hydrochloride; Chimcoccid Hydrochloride; Khimcoccid Hydrochloride; Robenidine Hydrochloride; 2,2'-Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide Hydrochloride; Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide Hydrochloride

登记号

• CAS号: 25875-50-7
• EC号: 247-307-8
• MDL号: MFCD01724404
• PubChem SID: 162251806; 24860680
• PubChem CID: 16212175

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: 33.628216 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

分子性质

理化性质

• 溶解度: Acetone:Methanol (2:1); DMSO,
• 外观: Off-White Solid
• 熔点: 252-254°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: ME8651000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C15H13Cl2N5 · HCl

详细说明

Sigma Aldrich - 33979

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - 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)