(E)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride

• ChemBase编号: 113042
• 分子式: C11H13ClN2O3S
• 平均质量: 288.75052
• 单一同位素质量: 288.03354097
• SMILES: c1(sc2c(c1)cc(c(c2)OC)OC)/C(=N\O)/N.Cl
• Canonical SMILES: O/N=C(\c1cc2c(s1)cc(c(c2)OC)OC)/N.Cl
• InChI: InChI=1S/C11H12N2O3S.ClH/c1-15-7-3-6-4-10(11(12)13-14)17-9(6)5-8(7)16-2;/h3-5,14H,1-2H3,(H2,12,13);1H
• InChIKey: DVWBMWJOYIFITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride
• IUPAC传统名: (E)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride
• 别名: N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride

登记号

• MDL号: MFCD11553077
• PubChem SID: 162097684
• PubChem CID: 5487089

理论计算性质

• Acid pKa: 10.227892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5831747
• LogD (pH = 7.4): 1.5830055
• Log P: 1.5836543
• 摩尔折射率: 65.1308 cm^3
• 极化性: 25.929705 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: >95%