(Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbonimidoyl chloride hydrochloride

• ChemBase编号: 120345
• 分子式: C3H4Cl2N4O2
• 平均质量: 198.99546
• 单一同位素质量: 197.97113075
• SMILES: c1(c(non1)N)/C(=N/O)/Cl.Cl
• Canonical SMILES: Nc1nonc1/C(=N/O)/Cl.Cl
• InChI: InChI=1S/C3H3ClN4O2.ClH/c4-2(6-9)1-3(5)8-10-7-1;/h9H,(H2,5,8);1H/b6-2-
• InChIKey: JIDUWHSBGBUULQ-FHERWMFHSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbonimidoyl chloride hydrochloride
• IUPAC传统名: (Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbonimidoyl chloride hydrochloride
• 别名: (Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carbimidoyl chloride hydrochloride

登记号

• PubChem SID: 162214698
• PubChem CID: 51051835

理论计算性质

• Acid pKa: 3.5028825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9361193
• LogD (pH = 7.4): -2.4496908
• Log P: -0.086134665
• 摩尔折射率: 36.0069 cm^3
• 极化性: 12.080343 Å^3
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl