2-hydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 103371
• 分子式: C15H14O3
• 平均质量: 242.26986
• 单一同位素质量: 242.09429431
• SMILES: CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C
• Canonical SMILES: CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
• InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: tecomin; 2-hydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
• 别名: 2-羟基-3-(3-甲基-2-丁烯基)-1,4-萘醌; 黄钟花醌; 拉帕醇; 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone; Lapachol; 2-Hydroxy-3-[3-methyl-2-butenyl)-1,4-naphthoquinone]; Natural Yellow 16; LAPACHOL; Greenhartin; Taiguic acid; Groenhartin; Lapachoic acid

登记号

• CAS号: 84-79-7
• EC号: 201-563-7
• MDL号: MFCD00001679
• PubChem SID: 162090374; 24848565
• PubChem CID: 3884
• Color Index Number: 75490

理论计算性质

• Acid pKa: 5.7291365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3850307
• LogD (pH = 7.4): 0.9122968
• Log P: 2.5863564
• 摩尔折射率: 71.7093 cm^3
• 极化性: 26.409409 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder
• 熔点: 141-143 °C(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: QL8750000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 生物活性机理: Inhibitor of DNA replication and RNA synthesis

产品相关信息

• 纯度: 98%
• 生物来源: Widespread occurrence in the plant world, particularly in heartwood, bark and roots, e.g. the Bignoniaceae and various Tabebuia, Tecomella and Tectona spp.
• 应用领域: Antibacterial; Anticancer activity; Anticoagulant; Antifungal agent
• Empirical Formula (Hill Notation): C15H14O3

详细说明

Sigma Aldrich - 142905

包装
250 mg in glass bottle

参考文献

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