3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

• ChemBase编号: 165266
• 分子式: C12H12F2O4
• 平均质量: 258.2180864
• 单一同位素质量: 258.0703653
• SMILES: c1(c(cc(cc1)C(=O)O)OCC1CC1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1OCC1CC1)C(=O)O)F
• InChI: InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
• InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
• IUPAC传统名: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
• 别名: 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid

登记号

• CAS号: 162401-62-9
• MDL号: MFCD04621687
• PubChem SID: 162259399
• PubChem CID: 2394006

理论计算性质

• Acid pKa: 4.0592546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5701396
• LogD (pH = 7.4): -0.10128154
• Log P: 3.0228217
• 摩尔折射率: 58.1915 cm^3
• 极化性: 22.15617 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C988720

An impurity and intermediate in the preparation of selective phosphodiesterase 4 (PDE4) inhibitor, Roflumilast (R639700).