3-(4-bromophenyl)-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase编号: 802864
• 分子式: C9H5BrN2O3
• 平均质量: 269.0516
• 单一同位素质量: 267.94835403
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C9H5BrN2O3/c10-6-3-1-5(2-4-6)7-11-8(9(13)14)15-12-7/h1-4H,(H,13,14)
• InChIKey: COSBESOLWPQRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromophenyl)-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC传统名: 3-(4-bromophenyl)-1,2,4-oxadiazole-5-carboxylic acid
• 别名: 3-(4-BROMOPHENYL)-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.5199897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0018877264
• LogD (pH = 7.4): -0.6819833
• Log P: 2.887213
• 摩尔折射率: 66.4414 cm^3
• 极化性: 21.098429 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%