(2S)-2-acetamido-3-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}propanoic acid hydrochloride

• ChemBase编号: 160891
• 分子式: C13H23ClN6O3S
• 平均质量: 378.87812
• 单一同位素质量: 378.12408731
• SMILES: n1c(nc(nc1NC(C)C)SC[C@H](C(=O)O)NC(=O)C)NCC.Cl
• Canonical SMILES: CCNc1nc(SC[C@H](C(=O)O)NC(=O)C)nc(n1)NC(C)C.Cl
• InChI: InChI=1S/C13H22N6O3S.ClH/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20;/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19);1H/t9-;/m1./s1
• InChIKey: KQHUUCWSYMLDOE-SBSPUUFOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}propanoic acid hydrochloride
• IUPAC传统名: (2S)-2-acetamido-3-{[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanyl}propanoic acid hydrochloride
• 别名: N-Acetyl-S-[4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl]-L-cysteine Hydrochloride; ATR-Mercap Hydrochloride; Atrazine Mercapturate Hydrochloride

登记号

• PubChem SID: 162255026
• PubChem CID: 71313527

理论计算性质

• Acid pKa: 2.6389542
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.2112582
• LogD (pH = 7.4): -2.2254057
• Log P: -1.079017
• 摩尔折射率: 92.8488 cm^3
• 极化性: 33.26994 Å^3
• 极化表面积: 129.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 247-249°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A794615

The major metabolite of Atrazine (A794600) (ATR) in human urine.

参考文献

• Compton, D., et al.: Eur. J. Pharmacol., 110, 157 (1985)
• Das, P., et al.: Toxicol. Sci., 59, 127 (1985)
• Das, P., et al.: Life Sci., 73, 3123 (1985)
• Coban, A., et al.: J. Neurochem., 100, 1177 (1985)