5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

• ChemBase编号: 170462
• 分子式: C15H10O2
• 平均质量: 222.2387
• 单一同位素质量: 222.06807956
• SMILES: c1(=O)c2c(ccc3c1cccc3)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)c1ccccc1cc2
• InChI: InChI=1S/C15H10O2/c16-12-8-7-11-6-5-10-3-1-2-4-13(10)15(17)14(11)9-12/h1-9,16H
• InChIKey: DZKWIQHKTSOUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• IUPAC传统名: 5-hydroxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• 别名: 3-hydroxy-5H-Dibenzo[a,d]cyclohepten-5-one; 3-Hydroxy 5-Dibenzosuberenone

登记号

• CAS号: 30235-46-2
• PubChem SID: 164226372
• PubChem CID: 53787333

理论计算性质

• Acid pKa: 8.979743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4954858
• LogD (pH = 7.4): 3.4844189
• Log P: 3.4956288
• 摩尔折射率: 68.0112 cm^3
• 极化性: 25.45766 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - H941150

Reagent used in the preparation of pharmaceutically active Dibenzocyclohenptenes.