-
Name
eupatilin
- EINECS
- CAS No. 22368-21-4
- Density 1.387 g/cm3
- Solubility
- Melting Point 236-238 °C
- Formula C18H16O7
- Boiling Point 583.6 °C at 760mmHg
- Molecular Weight 344.321
- Flash Point 214.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Flavone,5,7-dihydroxy-3',4',6-trimethoxy- (8CI);5,7-Dihydroxy-3',4',6-trimethoxyflavone;Eupatilin;NSC 122413;
- PSA 98.36000
- LogP 2.89700
Eupatilin Specification
The Eupatilin, with CAS registry number 22368-21-4, has the systematic name of 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one. And its IUPAC name is the same one. Besides, it is also called 4H-1-benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-. In addition, the formula is C18H16O7 and the molecular weight is 344.31.
Physical properties about this chemical are: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 72.45 Å2; (7)Index of Refraction: 1.627; (8)Molar Refractivity: 88 cm3; (9)Molar Volume: 248.1 cm3; (10)Polarizability: 34.88×10-24cm3; (11)Surface Tension: 57 dyne/cm; (12)Enthalpy of Vaporization: 90.46 kJ/mol; (13)Vapour Pressure: 3.21E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O)c(OC)c(O)cc3O/C(=C/1)c2ccc(OC)c(OC)c2
(2)InChI: InChI=1/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
(3)InChIKey: DRRWBCNQOKKKOL-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
(5)Std. InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N
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