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  1. Introduction
  2. Names and Identifiers
  3. Chemical and Physical Properties
  4. Security Information
  5. International standard data
  6. Customs Data
  7. Reference material
  8. Related classification
Introduction

七叶内酯,又称秦皮乙素,属香豆素类化合物,来源于芸香科植物柠檬的叶,木犀科植物苦杨白蜡树的树皮及颠茄、曼陀罗、地黄植物等中。具有抗菌、抗炎、镇静等作用。

Names and Identifiers
6,7-Dihydroxy-2H-chromen-2-one CICHORIGENIN CICHERINGENIN ESCULETOL ESCULETIN AKOS 215-98 6,7-DIHYDROXY-CHROMEN-2-ONE 2H-1-BENZOPYRAN-2-ONE,6,7-DIHYDROXY 6,7-Dihydroxycoumarin 6,7-Dihydroxycoumarin (Esculetin) Aesculetin ESCULETIN(P) PrintBack ESCULETIN(RG) PrintBack 6,7-dihydroxy-2H-1-benzopyran-2-one Asculetine Cryptotanshinone Esculatin MS] [ "Aesculetin
+ Expand
  • Inchi:1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
  • InChIKey:ILEDWLMCKZNDJK-UHFFFAOYSA-N
  • SMILES:O=C1C=CC2=C(O1)C=C(O)C(O)=C2
  • BRN:152788
Chemical and Physical Properties
Computed Properties
  • Molecular Weight: 178.14g/mol
  • Formal Charge: 0
  • XLogP3: 1.2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Rotatable Bond Count: 0
  • Exact Mass: 178.026609g/mol
  • Monoisotopic Mass: 178.026609g/mol
  • Topological Polar Surface Area: 66.8Ų
  • Heavy Atom Count: 13
  • Complexity: 248
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently Bonded Unit Count: 1
  • Isotope mass: 178.026609
  • Number of tautomers: 14
  • surface charge: 0
Experimental Properties
  • Color and Character: Yellow powder
  • density: 1.3431 (rough estimate)
  • boiling point: 469.7-C at 760 mmHg
  • flash point: 201.4 °C
  • Refractive index: 1.4500 (estimate)
  • solubility: Solubility Almost insoluble in boiling water, ether; soluble in hot ethanol, glacial acetic acid
  • Water solubility: Slightly soluble
  • PSA: 70.67000
  • LogP: 1.20420
  • Acidity coefficient (pKa): 1.71(at 25-8451;)
  • Maximum wavelength (lambda max): 344(MeOH)(litres)
  • PH value range of acid-base indicator discoloration: Weak blue uorescence (1.5) to strong blue uorescence (2.0)
  • Merck: 3697
  • Solubility: Soluble in ethanol and dilute alkali solution, slightly soluble in water, ethanol and ethyl acetate, insoluble in ether and chloroform
Security Information

symbol: GHS07 

Tips: warning

Signal word: Warning

Hazard statement: H315,H319,H335

Cautionary statement: P261,P305+P351+P338

Dangerous Goods Transport Number: NONH for all modes of transport

WGK Germany: 3

Hazard category code: 36/37/38

safety instructions: S26-S36-S37/39

RTECS No: GN6382500

Dangerous goods sign: Xi Xi

Safety terminology: S26;S37/39

Packaging grade: 1、 Two, three

Packaging Category: 1、 Two, three

Risk Terminology: R36/37/38

Storage Conditions: Store at room temperature

International standard data

EINECS : 206-161-5

Customs Data

2932209090

Reference material

Beilstein : 152788

Reaxys RN : 152788

Extended reading

Phytochemicals/Esculetin.html

Related classification

Natural products and extracts > Fragrances and flavors > Fragrances |Fragrances and flavor intermediates
Natural products and extracts > Fragrances and flavors > Fragrances |Fragrances and flavor intermediates
Natural products and extracts > Fragrances and flavors > Fragrances |Fragrances and flavor intermediates
Natural products and extracts > Fragrances and flavors > Fragrances |Fragrances and flavor intermediates
Pharmacobiochemicals> Pharmaceutical Blocks> Other
plant extracts | coumarin | TCM Standards | Thousands of gold | Phenylpropanoids (Phenylpropanoids) | TCM Reference Material Bank | Kumar Hei | White wax tree extract | Calibrated Components of Qinpi | 中药化学成分化合物库 | Pharmacopoeia TCM Component Control | Kumar Hei | Analytical control

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