5-methoxy-1H,2H,3H-cyclopenta[a]naphthalen-3-one

• ChemBase编号: 167716
• 分子式: C14H12O2
• 平均质量: 212.24388
• 单一同位素质量: 212.08372962
• SMILES: c1ccc2c(c1)c1c(cc2OC)C(=O)CC1
• Canonical SMILES: COc1cc2C(=O)CCc2c2c1cccc2
• InChI: InChI=1S/C14H12O2/c1-16-14-8-12-10(6-7-13(12)15)9-4-2-3-5-11(9)14/h2-5,8H,6-7H2,1H3
• InChIKey: VEKIANJOZLXQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1H,2H,3H-cyclopenta[a]naphthalen-3-one
• IUPAC传统名: 5-methoxy-1H,2H-cyclopenta[a]naphthalen-3-one
• 别名: 1,2-Dihydro-5-methoxy-3-benz[e]inden-3-one; 1,2-Dihydro-5-methoxy-3H-benz[e]inden-3-one

登记号

• CAS号: 857552-15-9
• PubChem SID: 162261849
• PubChem CID: 71316197

理论计算性质

• Acid pKa: 15.961284
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6683614
• LogD (pH = 7.4): 2.6683614
• Log P: 2.6683614
• 摩尔折射率: 62.6391 cm^3
• 极化性: 25.238934 Å^3
• 极化表面积: 26.3 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

• 外观: Solid

详细说明

Toronto Research Chemicals - D449565

Side product in the preparation of 3-Hydroxy Benzopyrene (H829400). Intermediate in the synthesis of sterols related substances.

参考文献

• Martin, R. H. et al.; J. Chem. Soc. 497 (1943).