(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

• ChemBase编号: 132839
• 分子式: C10H14O5
• 平均质量: 214.21516
• 单一同位素质量: 214.08412355
• SMILES: C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O
• Canonical SMILES: OC(=O)[C@]1(C)[C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2
• InChI: InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
• InChIKey: NMTNUQBORQILRK-XCVPVQRUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• IUPAC传统名: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• 别名: Cantharidic acid

登记号

• CAS号: 28874-45-5
• MDL号: MFCD00047137
• PubChem SID: 24278339; 162227116
• PubChem CID: 121475

理论计算性质

• Acid pKa: 3.6802602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0993943
• LogD (pH = 7.4): -4.0842485
• Log P: 0.92501104
• 摩尔折射率: 48.6087 cm^3
• 极化性: 19.585539 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble; ethanol: soluble

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 38
• 安全公开号: 22-36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

详细说明

Sigma Aldrich - C8088

Biochem/physiol Actions
Useful for inhibiting PP1 and PP2A during purification of phosphorylated proteins, IC50 = 53 nM.