Calycosin supplier | CasNO.20575-57-9

Name
Calycosin
EINECS
CAS No. 20575-57-9
Article Data7
CAS DataBase
Density 1.42g/cm³
Solubility
Melting Point 245～247℃
Formula C₁₆H₁₂O₅
Boiling Point 536.8 °C at 760 mmHg
Molecular Weight 284.268
Flash Point 205.7 °C
Transport Information
Appearance White Powder
Safety 45
Risk Codes 25
Molecular Structure
Hazard Symbols T
Synonyms 7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one;4H-1-Benzopyran-4-one,7-hydroxy-3-(3- hydroxy-4-methoxyphenyl)-;7,3'-Dihydroxy-4'-methoxyisoflavone;
PSA 79.90000
LogP 2.87980

Calycosin Specification

The Calycosin, with CAS registry number 20575-57-9, belongs to the following product categories: (1)Iso-Flavones; (2)The group of Astralosides. It has the systematic name of 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one. And the chemical formula of this chemical is C₁₆H₁₂O₅.

Physical properties of Calycosin: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 38.9; (6)ACD/BCF (pH 7.4): 10.62; (7)ACD/KOC (pH 5.5): 473.67; (8)ACD/KOC (pH 7.4): 129.29; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 74.64 cm³; (15)Molar Volume: 200.1 cm³; (16)Polarizability: 29.59×10^-24cm³; (17)Surface Tension: 63.4 dyne/cm; (18)Enthalpy of Vaporization: 84.4 kJ/mol; (19)Vapour Pressure: 3.9E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,4-dihydroxyphenyl 3'-hydroxy-4-methoxybenzyl ketone and triethoxymethane. This reaction will need reagent piperidine and solvent dimethylformamide. The reaction time is 1 hour(s). The yield is about 62%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C=C/1c2ccc(OC)c(O)c2)cc(O)cc3
(2)InChI: InChI=1/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
(3)InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
(5)Std. InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N

Product Name

Calycosin

Calycosin Specification

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