3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid

• ChemBase编号: 97856
• 分子式: C12H7F3N2O3
• 平均质量: 284.1907896
• 单一同位素质量: 284.04087675
• SMILES: O(c1c(nccn1)C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H7F3N2O3/c13-12(14,15)7-2-1-3-8(6-7)20-10-9(11(18)19)16-4-5-17-10/h1-6H,(H,18,19)
• InChIKey: QCVLWOOQXHZABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
• IUPAC传统名: 3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
• 别名: 2-[3-(Trifluoromethyl)phenoxy]pyrazine-3-carboxylic acid 97%

登记号

• MDL号: MFCD00097632
• PubChem SID: 162084383
• PubChem CID: 2777584

理论计算性质

• Acid pKa: 3.7718728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8232311
• LogD (pH = 7.4): -0.7217455
• Log P: 2.5539274
• 摩尔折射率: 61.1564 cm^3
• 极化性: 22.578815 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant