2-N-tert-butyl-4-N-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 158212
• 分子式: C11H19N5S
• 平均质量: 253.36706
• 单一同位素质量: 253.13611663
• SMILES: CC(C)(C)Nc1nc(nc(n1)SC)NC1CC1
• Canonical SMILES: CSc1nc(NC2CC2)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
• InChIKey: HDHLIWCXDDZUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-tert-butyl-4-N-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: irgarol 1051
• 别名: 2-(叔丁基氨基)-4-(环丙氨基)-6-(甲硫基)-s-三嗪; 2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine; Irgarol®; N-Cyclopropyl-N’-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine; 2-(Methylthio)-4-(tert-butylamino)-6-(cyclopropylamino)-s-triazine; Cybutrin; Cybutryne; Irgaguard A 2000; Irgaguard D 1071; Irgarol 1051; Irgarol 1071; Microban Additive IA 1; Nuocide 1051; Irgarol

登记号

• CAS号: 28159-98-0
• EC号: 248-872-3
• MDL号: MFCD01863779
• Beilstein号: 792218
• PubChem SID: 24869798; 162252348
• PubChem CID: 91590

理论计算性质

• Acid pKa: 14.132777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5907629
• LogD (pH = 7.4): 2.9772336
• Log P: 2.9853876
• 摩尔折射率: 76.5229 cm^3
• 极化性: 27.014685 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 128-133°C

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 43-50/53
• 安全公开号: 36/37-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H317-H400
• GHS警示性声明: P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H19N5S

详细说明

Sigma Aldrich - 46105

法律信息
Irgarol 注册商标 Ciba Specialty Chemicals Corp.
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - I764100

Irgarol is a highly specific and effective inhibitor of photosynthesis. This makes it ideal, combined with its very low water solubility, for use in long-life antifouling coatings for marine applications to prevent the growth of algae.

参考文献

• Okamura, H., et al.: J. Environ. Sci. Health, B34, 225 (1999)
• Comber, S., et al.: Sci. Total Environ., 286, 61 (1999)
• Gatidou, G, et al.: Environ. Int., 33, 70 (1999)