4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

• ChemBase编号: 158426
• 分子式: C8H15N5O
• 平均质量: 197.2376
• 单一同位素质量: 197.12766013
• SMILES: CCNc1nc(nc(n1)O)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)O
• InChI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
• InChIKey: NFMIMWNQWAWNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
• IUPAC传统名: 2-hydroxyatrazine
• 别名: 2-羟基莠去津; 2-羟基阿特拉津; 4-(Ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2(1H)-one; 4-(Ethylamino)-6-(isopropylamino)-s-triazin-2-ol; 2-Hydroxy-4-ethylamino-6-isopropylamino-s-triazine; 2-Oxy-4-(ethylamino)-6-(isopropylamino)-s-triazine; Atrazine Hydroxy; G 34048; Hydroxyatrazine; N-Ethyl-6-hydroxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; Hydroxy Atrazine; 2-Hydroxyatrazine; Atrazine-2-hydroxy

登记号

• CAS号: 2163-68-0
• MDL号: MFCD00078693
• Beilstein号: 5870987
• PubChem SID: 24897385; 162252562; 24862641
• PubChem CID: 16553

理论计算性质

• Acid pKa: 14.155092
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6629558
• LogD (pH = 7.4): 1.6642553
• Log P: 1.664272
• 摩尔折射率: 58.6441 cm^3
• 极化性: 19.794643 Å^3
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: XZ3018855
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 50 mg
• Empirical Formula (Hill Notation): C8H15N5O

详细说明

Sigma Aldrich - 36631

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - H828600

Hydroxy Atrazine is a major metabolite of Atrazine (A794600).

参考文献

• Thurman, E., et al.: Environ. Sci. Technol., 26, 2440 (1992)
• Evgenidou, E., et al.: J. Agric. Food Chem., 50, 6423 (1992)
• Namiesnik, J., et al.: Anal. Bioanal. Chem., 381, 279 (1992)
• Hultgren, S., et al.: Anal. Bioanal. Chem., 393, 929 (1992)