2-hydrazinyl-4,5-dihydro-1,3-thiazole hydrobromide

• ChemBase编号: 78814
• 分子式: C3H8BrN3S
• 平均质量: 198.08472
• 单一同位素质量: 196.96223027
• SMILES: N1=C(SCC1)NN.Br
• Canonical SMILES: NNC1=NCCS1.Br
• InChI: InChI=1S/C3H7N3S.BrH/c4-6-3-5-1-2-7-3;/h1-2,4H2,(H,5,6);1H
• InChIKey: XYTRVFMNMJPWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydrazinyl-4,5-dihydro-1,3-thiazole hydrobromide
• IUPAC传统名: 2-hydrazinyl-4,5-dihydro-1,3-thiazole hydrobromide
• 别名: 1-(4,5-Dihydro-1,3-thiazol-2-yl)hydrazine hydrobromide

登记号

• MDL号: MFCD00218225
• PubChem SID: 162043577
• PubChem CID: 2774303

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1850674
• LogD (pH = 7.4): -0.7092215
• Log P: -0.025716167
• 摩尔折射率: 42.6722 cm^3
• 极化性: 11.921056 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true