CAS No.5928-26-7,Biochanin A-beta-D-glucoside Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5928-26-7
Name:	Biochanin A-beta-D-glucoside
Article Data:	2

Formula:	C₂₂H₂₂O₁₀
Molecular Weight:	446.411
Synonyms:	Sissotrin(7CI,8CI);5-Hydroxyl ononin;7-b-D-Glucosyl-5,7-dihydroxy-4'-methoxyisoflavone;Biochanin 7-O-glucoside;Biochanin A 7-O-glucoside;Biochanin A 7-O-b-glucoside;Biochanin A 7-glucoside;Biochanin A 7-b-D-glucopyranoside;Biochanin Aglucoside;NSC 289565;Sissotorin;
Density:	1.545 g/cm³
Boiling Point:	754.9 °C at 760 mmHg
Flash Point:	265.4 °C
Safety:	22-24/25
PSA:	159.05000
LogP:	0.35290

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Specification

The IUPAC name of Biochanin A-beta-D-glucoside is 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. With the CAS registry number 5928-26-7, it is also named as Sissotrin. The product's category is Iso-Flavones. In addition, its molecular formula is C₂₂H₂₂O₁₀ and its molecular weight is 446.40. Besides, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.

The other characteristics of Biochanin A-beta-D-glucoside can be summarized as: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 2.56; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 63.98; (8)ACD/KOC (pH 7.4): 3.8; (9)H bond acceptors: 10; (10)H bond donors: 5; (11)Freely Rotating Bonds: 10; (12)Polar Surface Area: 100.14 Å²; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 108.47 cm³; (15)Molar Volume: 288.7 cm³; (16)Polarizability: 43×10^-24cm³; (17)Surface Tension: 77.6 dyne/cm; (18)Density: 1.545 g/cm³; (19)Flash Point: 265.4 °C; (20)Enthalpy of Vaporization: 115.41 kJ/mol; (21)Boiling Point: 754.9 °C at 760 mmHg; (22)Vapour Pressure: 6.05E-24 mmHg at 25 °C.

People can use the following data to convert to the molecule 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=C3/c2ccc(OC)cc2
(2)InChI:InChI=1/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
(3)InChIKey:LFEUICHQZGNOHD-RECXWPGBBV
(4)Std. InChI:InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
(5)Std. InChIKey:LFEUICHQZGNOHD-RECXWPGBSA-N