4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

• ChemBase编号: 105692
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: COc1cc(CC=C)cc2c1OCO2
• Canonical SMILES: C=CCc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
• InChIKey: BNWJOHGLIBDBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
• IUPAC传统名: myristicin
• 别名: 5-烯丙基-2,3-(亚甲二氧基)苯甲醚; 6-烯丙基-4-甲氧基-1,3-苯并二茂; 肉豆蔻醚; 肉豆蔻醚 来源于欧芹叶油; 5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene; Myristicine; 5-Allyl-2,3-(methylendioxy)anisole; 6-Allyl-4-methoxy-1,3-benzodioxole; Myristicin; 4-Methoxy-6-[2-propenyl]-1,3-benzodioxole; MYRISTICIN; 3-methoxy,4,5-methylenedioxy-allylbenzene; 4-Methoxy-6-(2-propenyl)-1,3-benzodioxole; Myristicin from parsley leaf oil

登记号

• CAS号: 607-91-0
• EC号: 210-146-9
• MDL号: MFCD00133549
• Beilstein号: 166218
• PubChem SID: 24846264; 24897334; 162093849
• PubChem CID: 4276
• CHEMBL: 481044
• Chemspider ID: 4125
• KEGG ID: C10480
• 维基百科标题: Myristicin

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5373788
• LogD (pH = 7.4): 2.5373788
• Log P: 2.5373788
• 摩尔折射率: 52.5754 cm^3
• 极化性: 20.591558 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: clear, light yellow oil

安全信息

• 保存条件: 2-8°C
• RTECS编号: CY2625000
• 联合国危险货物编号: 3082
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 52/53
• 安全公开号: 61
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H361f-H412
• GHS警示性声明: P273-P281
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3
• 保存温度: 2-8°C

药理学性质

• 给药途径: Oral
• 法定药品分级: Uncontrolled

产品相关信息

• 纯度: ≥85% (HPLC); ≥97.0% (GC)
• 级别: analytical standard
• Empirical Formula (Hill Notation): C11H12O3

详细说明

MP Biomedicals - 02193769

From Parsley Oil
A natural extract which induces glutathione S-transferase and acts as an inhibitor of chemical carcinogenesis.

Sigma Aldrich - M9411

Biochem/physiol Actions
Myristicin induces the expression of glutathione S-transferase and cytochrome P450 (Cyp1a-1) in liver cells. May enhance detoxification of carcinogenic substances.

Toronto Research Chemicals - M884600

A naturally occurring insecticide and acaricide with possible neurotoxic effects on neuroblastoma cells.

参考文献

• Zheng, G-q., et al., Carcinogenesis , 13 : 1921-23 (1992).
• Lee, B.K. et al.: Toxicol. Lett., 157, 49 (2005)
• Srivastava, S. et al.: Pharmac. Biol., 39, 226 (2005)