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31564-28-0

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Basic Information
CAS No.: 31564-28-0
Name: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4, 5-trihydroxy-oxane-2-carboxylic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 31564-28-0 ((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4, 5-trihydroxy-oxane-2-carboxylic acid)
Formula: C21H18O11
Molecular Weight: 446.367
Synonyms: Baicalin(6CI,7CI,8CI);Baicalein 7-O-β-D-glucuronide;Baicalein 7-glucuronide;
Density: 1.737 g/cm3
Boiling Point: 836.6 °C at 760 mmHg
Flash Point: 297.2 °C
PSA: 187.12000
LogP: 0.14220
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  • β-D-Glucopyranosiduronic acid,5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl

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    31564-28-0

    β-D-Glucopyranosiduronic acid,5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl

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Specification

The β-D-Glucopyranosiduronic acid,5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl, with the CAS registry number 31564-28-0, is also known as 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranuronosyloxy)-5,6-dihydroxy-2-phenyl-. This chemical's molecular formula is C21H18O11 and molecular weight is 446.361. Its systematic name is called 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl β-D-glucopyranosiduronic acid.

Physical properties of β-D-Glucopyranosiduronic acid,5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.74; (4)ACD/LogD (pH 7.4): -4.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.739; (13)Molar Refractivity: 103.55 cm3; (14)Molar Volume: 256.8 cm3; (15)Surface Tension: 103.3 dyne/cm; (16)Density: 1.737 g/cm3; (17)Flash Point: 297.2 °C; (18)Enthalpy of Vaporization: 127.43 kJ/mol; (19)Boiling Point: 836.6 °C at 760 mmHg; (20)Vapour Pressure: 1.07E-29 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3\C=C(/Oc2cc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(O)c(O)c23)c4ccccc4
(2)InChI: InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
(3)InChIKey: IKIIZLYTISPENI-ZFORQUDYBD