CAS No.22688-78-4,KAEMPFEROL-3-GLUCURONIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22688-78-4
Name:	KAEMPFEROL-3-GLUCURONIDE
Article Data:	2

Formula:	C₂₁H₁₈O₁₂
Molecular Weight:	462.367
Synonyms:	Glucopyranosiduronicacid, 5,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, b-D- (8CI);Glucuronyl-3-kaempferol;Kaempferol 3-O-glucuronide;Kaempferol 3-O-b-D-glucuronide;Kaempferol 3-O-b-glucuronide;Kaempferol3-glucuronide;Kaempferol 3-b-glucuronide;Kaempferol-3-b-D-glucuronide;Kaempherol 3-O-b-glucuronide;
Density:	1.87g/cm³
Melting Point:	189-191 °C
Boiling Point:	876.8 °C at 760 mmHg
Flash Point:	309.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	207.35000
LogP:	-0.15220

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- China (Mainland)(34)
- United Kingdom(1)
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Specification

The Kaempferol-3-beta-O-glucuronide with cas registry number of 22688-78-4, belongs to the following product categories: Miscellaneous Natural Products. It has the systematic name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl D-glucopyranosiduronic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 12; (8)#H bond donors: 7; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 203.44 Å²; (11)Index of Refraction: 1.788; (12)Molar Refractivity: 104.57 cm³; (13)Molar Volume: 247.1 cm³; (14)Polarizability: 41.45×10^-24cm³; (15)Surface Tension: 128.5 dyne/cm; (16)Enthalpy of Vaporization: 133.5 kJ/mol; (17)Vapour Pressure: 6.85E-33 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)C=3Oc4cc(O)cc(O)c4C(=O)C=3OC2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O;
(2)InChI: InChI=1/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1;
(3)InChIKey: FNTJVYCFNVUBOL-MBIBTLSJBH;
(4)Std. InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1;
(5)Std. InChIKey: FNTJVYCFNVUBOL-MBIBTLSJSA-N