CAS No.28608-75-5,ORIENTIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	28608-75-5
Name:	ORIENTIN
Article Data:	6

Formula:	C₂₁H₂₀O₁₁
Molecular Weight:	448.383
Synonyms:	Orientin(6CI,7CI,8CI);8-b-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone;Luteolin 8-C-glucoside;Luteolin 8-C-b-D-glucopyranoside;Luteolin-8-glucoside;Lutexin;Orientin (flavone);
Density:	1.759 g/cm³
Melting Point:	260-285 °C
Boiling Point:	816.1 °C at 760 mmHg
Flash Point:	289.1 °C
Appearance:	yellow powder
Safety:	24/25
PSA:	201.28000
LogP:	-0.20270

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Specification

The CAS register number of Orientin is 28608-75-5. It also can be called as 2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one and the IUPAC name about this chemical is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one. The molecular formula about this chemical is C₂₁H₂₀O₁₁ and molecular weight is 448.38. Classification code about this chemical is Mutation data. This chemical can be found in the passion flower. It is also reported in millets and in the Phyllostachys nigra bamboo leaves.

Physical properties about Orientin are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 7.83; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 144.65; (8)ACD/KOC (pH 7.4): 4.82; (9)#H bond acceptors: 11; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 109.37Å²; (13)Index of Refraction: 1.767; (14)Molar Refractivity: 105.58 cm³; (15)Molar Volume: 254.7 cm³; (16)Polarizability: 41.85x10^-24cm³; (17)Surface Tension: 109.4 dyne/cm; (18)Enthalpy of Vaporization: 124.37 kJ/mol; (19)Boiling Point: 816.1 °C at 760 mmHg; (20)Vapour Pressure: 3.63E-28 mmHg at 25°C.

Preparation: this chemical can be prepared by 2'',6''-Di-O-acetylorientin at heating. This reaction will need reagent 2N HCl and solvent methanol. The reaction time is 1 hour(s). The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\C=C(/Oc1c(c(O)cc(O)c12)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c4ccc(O)c(O)c4
(2)InChI: InChI=1/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
(3)InChIKey: PLAPMLGJVGLZOV-VPRICQMDBN
(4)Std. InChI: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
(5)Std. InChIKey: PLAPMLGJVGLZOV-VPRICQMDSA-N