1,4-dimethyl-7-(propan-2-yl)azulene

• ChemBase编号: 85834
• 分子式: C15H18
• 平均质量: 198.30342
• 单一同位素质量: 198.14085058
• SMILES: Cc1c2c(c(ccc(c2)C(C)C)C)cc1
• Canonical SMILES: CC(c1ccc(c2c(c1)c(C)cc2)C)C
• InChI: InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
• InChIKey: FWKQNCXZGNBPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-7-(propan-2-yl)azulene
• IUPAC传统名: 1,4-dimethyl-7-(propan-2-yl)azulene; guaiazulene
• 别名: 1,4-二甲基-7-异丙基薁; 愈创奥; S - Guaiazulene; Kessazulene; Azulon; Eucazulene; Azunol; 1,4-Dimethyl-7-isopropylazulene; Guaiazulene; 7-isopropyl-1,4-dimethylazulene; GUAIAZULENE; Guaiazulene; 1,4-Dimethyl-7-(prop-2-yl)azulene; 1,4-Dimethyl-7-isopropylazulene

登记号

• CAS号: 489-84-9
• EC号: 207-701-2
• MDL号: MFCD00003811
• Beilstein号: 1365001
• 默克索引号: 144554
• PubChem SID: 162072950; 24895038
• PubChem CID: 3515
• CHEBI ID: 5550
• Chemspider ID: 3395
• KEGG ID: D01037
• 美国药典/FDA物质标识码: 2OZ1K9JKQC
• 维基百科标题: Guaiazulene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.2345743
• LogD (pH = 7.4): 5.2345743
• Log P: 5.2345743
• 摩尔折射率: 66.7814 cm^3
• 极化性: 27.009663 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 27°C; 27-29 °C(lit.); 31°C; 31-33 °C; 31-33°C
• 沸点: 152-154°C/7mm; 153 °C (7 mm Hg); 153 °C/7 mmHg(lit.); 153°C/7mm; 165°C
• 闪点: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• 密度: 0.976; 0.976 g/cm^3; 0.976 g/mL at 25 °C(lit.)

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Air Sensitive
• RTECS编号: CO4790000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: 36; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 生物活性机理: Antioxidant; Inhibits lipid peroxidation

产品相关信息

• 纯度: 97%; 98+%; 99%
• 生物来源: Found also in marine red algae and the gorgonian Euplexaura erecta
• 应用领域: Also used to treat gastrointestinal disorders; Antiinflammatory agent; Antioxidant; Hepatoprotectant
• Empirical Formula (Hill Notation): C15H18

详细说明

MP Biomedicals - 05203548

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157281

(1,4-Dimethyl-7-isopropylazulene)

Sigma Aldrich - G11004

包装
10, 25 g in glass bottle

参考文献

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 40B, (nmr)
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 1, 955D, (ir)
• Aldrich Library of FT-IR Spectra: Vapor Phase, 1989, 3, 877B, (ir)
• Plattner, P.A. et al., Helv. Chim. Acta, 1949, 32, 2137; 2452, (synth)
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• Herz, A., Arzneim.-Forsch., 1953, 3, 253, (pharmacol)
• Jacob, T.M. et al., Tetrahedron, 1964, 20, 2821, (uv, synth)
• Llinas, J.R. et al., Can. J. Chem., 1975, 53, 2911, (pmr, cmr)
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• Mukherjee, D. et al., J.A.C.S., 1979, 101, 251, (synth)
• Fusetani, N. et al., Experientia, 1981, 37, 680, (isol)
• Li, M.K.W. et al., Tet. Lett., 1984, 25, 587, (derivs)
• Vidal-Ollivier, E. et al., J. Chromatogr., 1989, 463, 227, (hplc)
• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 1688
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• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DSJ800