CAS No.491-50-9,C.I. 75710 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	491-50-9
Name:	C.I. 75710
Article Data:	5

Formula:	C₂₁H₂₀O₁₂
Molecular Weight:	464.383
Synonyms:	Quercimeritrin(6CI,7CI,8CI);C.I. 75710;NSC 115917;Quercetin 7-O-b-D-glucopyranoside;Quercetin7-O-b-D-glucoside;Quercetin 7-O-b-glucopyranoside;Quercetin 7-b-D-glucopyranoside;Quercimeritroside;Quercimetrin;
Density:	1.809 g/cm³
Melting Point:	248 °C
Boiling Point:	859.2 °C at 760 mmHg
Flash Point:	302.8 °C
PSA:	210.51000
LogP:	-0.53890

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Specification

This chemical is called Quercetin-7-glucoside, and its systematic name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside. With the molecular formula of C₂₁H₂₀O₁₂, its molecular weight is 464.38. The CAS registry number of this chemical is 491-50-9, and its product category is Flavanols.

Other characteristics of the Quercetin-7-glucoside can be summarised as followings: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 118.6 Å²; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 107.14 cm³; (15)Molar Volume: 256.6 cm³; (16)Polarizability: 42.47×10^-24cm³; (17)Surface Tension: 116.1 dyne/cm; (18)Density: 1.809 g/cm³; (19)Flash Point: 302.8 °C; (20)Enthalpy of Vaporization: 130.83 kJ/mol; (21)Boiling Point: 859.2 °C at 760 mmHg; (22)Vapour Pressure: 1.85E-31 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C3c4c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc4O/C(c2ccc(O)c(O)c2)=C3/O
2.InChI: InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
3.InChIKey: BBFYUPYFXSSMNV-HMGRVEAOBZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 5gm/kg (5000mg/kg)		Pharmaceutical Chemistry Journal Vol. 19, Pg. 326, 1985.