{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride

• ChemBase编号: 260310
• 分子式: C7H12ClN3OS
• 平均质量: 221.70768
• 单一同位素质量: 221.0389607
• SMILES: c1(c(onc1C)C)CSC(=N)N.Cl
• Canonical SMILES: NC(=N)SCc1c(C)noc1C.Cl
• InChI: InChI=1S/C7H11N3OS.ClH/c1-4-6(3-12-7(8)9)5(2)11-10-4;/h3H2,1-2H3,(H3,8,9);1H
• InChIKey: HVRLCQPOXGURJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]sulfanylmethanimidamide hydrochloride
• 别名: {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride

登记号

• MDL号: MFCD12197168
• PubChem SID: 164316220
• PubChem CID: 45791545

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6848336
• LogD (pH = 7.4): -1.6102871
• Log P: 0.72963256
• 摩尔折射率: 60.8243 cm^3
• 极化性: 18.501951 Å^3
• 极化表面积: 75.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 199°C
• 疏水性(logP): -0.439

产品相关信息

• 纯度: 95%