CAS No.24719-72-0,Aspirin-acyl--D-glucuronide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	24719-72-0
Name:	Aspirin-acyl--D-glucuronide

Formula:	C₁₅H₁₆O₁₀
Molecular Weight:	356.28
Synonyms:	1-[2-(Acetyloxy)benzoate] -D-Glucopyranuronic Acid;1-Salicylate Monoacetate -D-Glucopyranuronic Acid;Acetylsalicylic Acid Acyl--D-glucuronide;
Density:	1.615 g/cm³
Melting Point:	145-147°C
Boiling Point:	592.532 °C at 760 mmHg
Flash Point:	219.46 °C
PSA:	159.82000
LogP:	-1.33910

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Specification

The CAS registry number of Aspirin-acyl--D-glucuronide is 24719-72-0. The systematic name is (3S,4S,5S,6S)-6-(2-acetoxybenzoyl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid. In addition, the molecular formula is C₁₅H₁₆O₁₀ and the molecular weight is 356.28. What's more, it belongs to the classes of Glucuronides; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. And it should be stored in a cool and dry place.

Physical properties about Aspirin-acyl--D-glucuronide are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 9; (9)Polar Surface Area: 159.82 Å²; (10)Index of Refraction: 1.625; (11)Molar Refractivity: 77.979 cm³; (12)Molar Volume: 220.628 cm³; (13)Polarizability: 30.913 ×10^-24cm³; (14)Surface Tension: 83.709 dyne/cm; (15)Density: 1.615 g/cm³; (16)Flash Point: 219.46 °C; (17)Enthalpy of Vaporization: 92.928 kJ/mol; (18)Boiling Point: 592.532 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)Oc1ccccc1C(=O)O[C@H]2[C@H]([C@H]([C@@H](C(O2)C(=O)O)O)O)O
(2)InChI: InChI=1/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11-,12?,15-/m0/s1
(3)InChIKey: VHJPVKQXMOFZPM-FQUNMTOKBK