7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase编号: 72915
• 分子式: C15H16O9
• 平均质量: 340.28214
• 单一同位素质量: 340.07943209
• SMILES: c1(c(cc2c(c1)oc(=O)cc2)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
• InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC传统名: (-)-esculin
• 别名: Esculetin 6-β-D-glucoside; Polychrome solution; Esculin; Aesculin

登记号

• CAS号: 531-75-9
• MDL号: MFCD00006879
• Beilstein号: 95387
• PubChem SID: 24887752; 162037835
• PubChem CID: 5281417
• CHEMBL: 482581
• Chemspider ID: 4444765
• 美国药典/FDA物质标识码: 1Y1L18LQAF
• 维基百科标题: Aesculin

理论计算性质

• Acid pKa: 8.116544
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.0928804
• LogD (pH = 7.4): -1.1675371
• Log P: -1.0918391
• 摩尔折射率: 77.6548 cm^3
• 极化性: 30.738152 Å^3
• 极化表面积: 145.91 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

• 闪点: 15 °C; 59 °F
• 密度: 0.791 g/mL at 20 °C

安全信息

• 保存条件: -20°C
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 2924
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-34-68/20/21/22
• 安全公开号: 16-26-36/37/39-45
• GHS危险品标识: GHS02; GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H302-H314-H371
• GHS警示性声明: P210-P260-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

药理学性质

• 相关基因信息: rat ... Maoa(29253), Maob(25750)

产品相关信息

• 级别: for microscopy
• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2258

Research Area: Inflammation
Biological Activity:
Aesculin(Esculin) is a glucoside found in horse chestnuts. It is incorporated into agar with ferric citrate and bile salts (bile aesculin agar). Hydrolysis of the aesculin forms aesculetin (6,7-dihydroxycoumarin) and glucose. The aesculetin forms dark brown or black complexes with ferric citrate, allowing the test to be read. [1] 

Sigma Aldrich - 81320

General description
alcoholic solution of Bismarck Brown Y, Eosin A alcohol soluble, Erioglancine A, Phosphotungstic acid and Lithium carbonate
Other Notes
Alcoholic dye solution for the staining according to Papanicolaou1

参考文献

• http://en.wikipedia.org/wiki/Aesculin