4,9-dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

• ChemBase编号: 104218
• 分子式: C14H12O5
• 平均质量: 260.24208
• 单一同位素质量: 260.06847348
• SMILES: COc1c2oc(C)cc(=O)c2c(OC)c2c1occ2
• Canonical SMILES: COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C
• InChI: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
• InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,9-dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
• IUPAC传统名: kelamin; 4,9-dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
• 别名: 呋喃并色酮; 凯林; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]-[1]benzopyran-5-one; KHELLIN; Visammimix; Viscardan; Visnagalin; Kalangin; Kelincor; Amicardine; Corafurone; Methafrone; Kelourin; Rykellin; Visammin; Ammispasmin; Ammivisnagen; Gynokhellan; Interkellin; Interkhellin; Amikellin; Ammipuran; Benecardin; Deltoside; Kelicorin; Khelangin; Khellamine; Khellanals; Khellinorm; Medekellin; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one; Khellin; Kellin; Eskel

登记号

• CAS号: 82-02-0
• EC号: 201-392-8
• MDL号: MFCD00005007
• Beilstein号: 263185
• PubChem SID: 162091506
• PubChem CID: 3828
• CHEMBL: 44746
• KEGG ID: C09010
• 维基百科标题: Khellin

理论计算性质

• Acid pKa: 14.588093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7153342
• LogD (pH = 7.4): 1.7153342
• Log P: 1.7153342
• 摩尔折射率: 68.8747 cm^3
• 极化性: 26.885628 Å^3
• 极化表面积: 57.9 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: ≥98.0; 150-154 °C(lit.)
• 沸点: 180-200 °C/0.05 mmHg(lit.)

安全信息

• 保存条件: 0°C
• RTECS编号: LV1050000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 25-38; R:25
• 安全公开号: 36/37/39-45; S:28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 生物活性机理: Cholesterol antagonist

产品相关信息

• 纯度: ≥98.0% (TLC); 98%
• 级别: for microscopy
• 生物来源: Constit. of the fruit of Ammi visnaga
• 应用领域: Bronchodilator; Displays a range of pharmacol. activity including anthelmintic, antianaphylactic, antiarteriosclerotic, antiasthmatic and antidiabetic props.; Exhibits spasmolytic activity, used in treatment of heart disease; Photochemotherapeutic agent for treatment of vitiligo; Shows antitussive, antiulcerogenic, bronchodilator and vasodilator props.; Spasmolytic; Vasodilator
• Empirical Formula (Hill Notation): C14H12O5

详细说明

MP Biomedicals - 02155156

(4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]-[1]benzopyran-5-one) Light yellow crystals.

MP Biomedicals - 05202092

MP Biomedicals Rare Chemical collection

参考文献

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