906673-43-6 ((4-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxybenzoic Acid)

CAS号:
906673-43-6
英文名称:
4-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxybenzoic Acid
分子式:
C14H11BO5
分子量:
270.045144319534

4-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxybenzoic Acid(906673-43-6)名称与标识符

名称

中文别名:
克立硼罗杂质7;
英文别名:
4-((1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)benzoic acid;TQP1560;4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid;4-(1-hydroxy-1,3-dihydro-benzo[c][1,2]oxaborol-5-yloxy)-benzoic acid;Crisaborole Impurity 7;4-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]benzoic acid (ACI);CHEMBL485358;4-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]benzoic acid;starbld0018918;G87526;AU6S2S58KT;DB-099597;Crisaborole Impurity 52;UNII-AU6S2S58KT;906673-43-6;Benzoic acid, 4-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-;4-((1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy)benzoic acid;Crisaborole Impurity 32;Benzoic acid, 4-((1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy)-;BYVNFPQXJOQGEM-UHFFFAOYSA-N;Crisaborole acid impurity;SCHEMBL595819;

标识符

InChIKey:
BYVNFPQXJOQGEM-UHFFFAOYSA-N
Inchi:
1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17)
SMILES:
O1B(C2C=CC(=CC=2C1)OC1C=CC(C(=O)O)=CC=1)O

4-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxybenzoic Acid(906673-43-6)物化性质

计算特性

  • 精确分子量 : 270.0699536g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 3
  • 同位素质量 : 270.0699536g/mol
  • 重原子数量 : 20
  • 复杂度 : 356
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 拓扑分子极性表面积 : 76

4-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxybenzoic Acid(906673-43-6)推荐厂家 更多厂家(7)

4-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxybenzoic Acid(906673-43-6)合成路线

合成路线:1 步
反应条件:
参考文献:
Discovery and structure-activity study of a novel benzoxaborole anti-inflammatory agent (AN2728) for the potential topical treatment of psoriasis and atopic dermatitis
Akama, Tsutomu; Baker, Stephen J.; Zhang, Yong-Kang; Hernandez, Vincent; Zhou, Huchen; et al, Bioorganic & Medicinal Chemistry Letters, 2009, 19(8), 2129-2132