5-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase编号: 67390
• 分子式: C11H12O2
• 平均质量: 176.21178
• 单一同位素质量: 176.08372962
• SMILES: C1C(=O)CCc2c(cccc12)OC
• Canonical SMILES: COc1cccc2c1CCC(=O)C2
• InChI: InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3
• InChIKey: MDAIAXRTLTVEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC传统名: 5-methoxy-3,4-dihydro-1H-naphthalen-2-one
• 别名: 5-甲氧基-2-萘满酮; 5-Methoxy-2-tetralone; 3,4-Dihydro-5-methoxy-2(1H)-naphthalenone; 2-Oxo-5-methoxy-1,2,3,4-tetrahydronaphthalene; 5-Methoxy-β-tetralone; NSC 88880; 5-Methoxy-2-tetralone; 5-Methoxy-2-oxo-1,2,3,4-tetrahydronaphthalene; 5-Methoxy-3,4-dihydronaphthalen-2(1H)-one 97%; 5-Methoxy-2-tetralone

登记号

• CAS号: 32940-15-1
• MDL号: MFCD00064958
• PubChem SID: 162033125; 24880984
• PubChem CID: 259194

理论计算性质

• Acid pKa: 15.161045
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0886111
• LogD (pH = 7.4): 2.0886111
• Log P: 2.0886111
• 摩尔折射率: 50.6448 cm^3
• 极化性: 19.547949 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Orange Solid
• 熔点: 32-36 °C(lit.); 32-36°C
• 沸点: 165°C/10mm
• 闪点: >110°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H12O2

详细说明

Sigma Aldrich - 579335

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M268705

Intermediate in the production of Rotigotine

参考文献

• Soriano, A., et al.: J. Med. Chem., 52, 5590 (2009)
• Brown, D., et al.: Bioorg. Med. Chem., 17, 3923 (2009)