1-[2-chloro(2H4)phenyl]-7-oxabicyclo[4.1.0]heptane

• ChemBase编号: 164611
• 分子式: C12H13ClO
• 平均质量: 208.68402
• 单一同位素质量: 208.06549272
• SMILES: C1CCCC2(C1O2)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1C12CCCCC2O1
• InChI: InChI=1S/C12H13ClO/c13-10-6-2-1-5-9(10)12-8-4-3-7-11(12)14-12/h1-2,5-6,11H,3-4,7-8H2
• InChIKey: YXRFOZVDGYGPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro(^2H₄)phenyl]-7-oxabicyclo[4.1.0]heptane
• IUPAC传统名: 1-[2-chloro(^2H₄)phenyl]-7-oxabicyclo[4.1.0]heptane
• 别名: 1-(6-Chlorophenyl-2,3,4,5-d4)-7-oxabicyclo[4.1.0]heptane; 1-(6-Chlorophenyl)-7-oxabicyclo-heptane-d4

登记号

• CAS号: 1336986-07-2
• PubChem SID: 162258746
• PubChem CID: 71314815

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6197798
• LogD (pH = 7.4): 3.6197798
• Log P: 3.6197798
• 摩尔折射率: 56.4339 cm^3
• 极化性: 22.484388 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Oil

详细说明

Toronto Research Chemicals - C379782

Used in the preparation of a labeled ketamine metabolites.

参考文献

• Sulake, R. Bioorg. Med. Chem. Lett. 21, 5719 (2011)