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21080-66-0

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Basic Information
CAS No.: 21080-66-0
Name: 4-Aminophenyl b-D-Glucuronide
Article Data: 2
Molecular Structure:
Molecular Structure of 21080-66-0 (4-Aminophenyl b-D-Glucuronide)
Formula: C12H15NO7
Molecular Weight: 285.25
Synonyms: (3S,4S,5S,6R)-6-(4-aminophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;
Density: 1.654 g/cm3
Melting Point: >180 °C (dec.)
Boiling Point: 618.535 °C at 760 mmHg
Flash Point: 327.878 °C
Appearance: yellow solid
PSA: 142.47000
LogP: -0.87900
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Specification

The 4-Aminophenyl b-D-Glucuronide, with the CAS registry number 21080-66-0, belongs to the product categories of Carbohydrates & Derivatives; Glucuronides. This chemical's molecular formula is C12H15NO7 and molecular weight is 285.25. What's more, its systematic name is (3S, 4S, 5S, 6R)-6-(4-aminophenoxy)-3, 4, 5-trihydroxy-tetrahydropyran-2-carboxylic acid. In addition, it is a metabolite of p-Aminophenol.

Physical properties about 4-Aminophenyl b-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: 8; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 142.47 Å2; (10)Index of Refraction: 1.692; (11)Molar Refractivity: 66.075 cm3; (12)Molar Volume: 172.473 cm3; (13)Polarizability: 26.194×10-24 cm3; (14)Surface Tension: 100.58 dyne/cm; (15)Density: 1.654 g/cm3; (16)Flash Point: 327.878 °C; (17)Enthalpy of Vaporization: 96.406 kJ/mol; (18)Boiling Point: 618.535 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(ccc1N)O[C@@H]2[C@H]([C@H]([C@@H](C(O2)C(=O)O)O)O)O
(2) InChI: InChI=1/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9-,10?,12-/m0/s1
(3) InChIKey: ZARKEMJKQOXOSQ-FGAOVCPABT