-
Name
CASTICIN
- EINECS
- CAS No. 479-91-4
- Article Data3
- CAS DataBase
- Density 1.44 g/cm3
- Solubility
- Melting Point 186-187 °C
- Formula C19H18O8
- Boiling Point 617.7 °C at 760 mmHg
- Molecular Weight 374.347
- Flash Point 223.4 °C
- Transport Information
- Appearance
- Safety 22-24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Casticin(6CI);Flavone, 3',5-dihydroxy-3,4',6,7-tetramethoxy- (7CI,8CI);3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone;3,6,7,4'-Tetra-O-methylquercetagetin;5,12-Dihydroxy-2,6,7,13-tetramethoxyflavone;5,3'-Dihydroxy-3,6,7,4'-tetramethoxyflavone;Casticine;Quercetagetin3,6,7,4'-tetramethyl ether;
- PSA 107.59000
- LogP 2.90560
Vitexicarpin Specification
The cas register number of Vitexicarpin is 479-91-4. It also can be called as 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one and the Systematic name about this chemical is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one. It belongs to the Hexa-substituted Flavones.
Physical properties about Vitexicarpin are: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 2.03; (3)ACD/LogD (pH 7.4): 0.83; (4)ACD/BCF (pH 5.5): 19.63; (5)ACD/BCF (pH 7.4): 1.24; (6)ACD/KOC (pH 5.5): 275.98; (7)ACD/KOC (pH 7.4): 17.43; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 81.68Å2; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 93.13 cm3; (14)Molar Volume: 258.5 cm3; (15)Polarizability: 36.92x10-24cm3; (16)Surface Tension: 66.6 dyne/cm; (17)Enthalpy of Vaporization: 94.96 kJ/mol; (18)Boiling Point: 617.7 °C at 760 mmHg; (19)Vapour Pressure: 7.47E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(O)c(OC)c(OC)cc3O/C(=C1/OC)c2ccc(OC)c(O)c2
(2)InChI: InChI=1/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
(3)InChIKey: PJQLSMYMOKWUJG-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
(5)Std. InChIKey: PJQLSMYMOKWUJG-UHFFFAOYSA-N
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