1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 279714
• 分子式: C14H13F2NO3
• 平均质量: 281.2547264
• 单一同位素质量: 281.08634972
• SMILES: c1(c(n(c(c1)C)c1ccc(OC(F)F)cc1)C)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(C)cc(c1C)C(=O)O)F
• InChI: InChI=1S/C14H13F2NO3/c1-8-7-12(13(18)19)9(2)17(8)10-3-5-11(6-4-10)20-14(15)16/h3-7,14H,1-2H3,(H,18,19)
• InChIKey: RKTUYRNNPXGSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
• 别名: 1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD08444809
• PubChem SID: 164335624
• PubChem CID: 16228245

理论计算性质

• Acid pKa: 3.3852408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6017527
• LogD (pH = 7.4): -0.80739015
• Log P: 2.7082
• 摩尔折射率: 79.8381 cm^3
• 极化性: 26.185032 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.361

产品相关信息

• 纯度: 95%