4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl 2-chloroacetate

• ChemBase编号: 92441
• 分子式: C8H10ClN3O3S
• 平均质量: 263.7013
• 单一同位素质量: 263.01313988
• SMILES: n1c(c(ns1)N1CCOCC1)OC(=O)CCl
• Canonical SMILES: ClCC(=O)Oc1nsnc1N1CCOCC1
• InChI: InChI=1S/C8H10ClN3O3S/c9-5-6(13)15-8-7(10-16-11-8)12-1-3-14-4-2-12/h1-5H2
• InChIKey: DTJSHZDMNOSEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl 2-chloroacetate
• IUPAC传统名: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl 2-chloroacetate
• 别名: 4-Morpholin-4-yl-1,2,5-thiadiazol-3-yl chloroacetate 97%

登记号

• CAS号: 110638-01-2
• MDL号: MFCD08235271
• PubChem SID: 162079139
• PubChem CID: 26967701

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5787603
• LogD (pH = 7.4): 1.5787607
• Log P: 1.5787607
• 摩尔折射率: 60.8499 cm^3
• 极化性: 22.286781 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true