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b-D-Glucopyranosiduronic acid,2-aminophenyl (15959-03-2)

Identification
Name:b-D-Glucopyranosiduronic acid,2-aminophenyl
Synonyms:Glucopyranosiduronicacid, o-aminophenyl, b-D- (8CI); 2-Aminophenol glucopyranuronoside; 2-Aminophenol glucuronide;2-Aminophenol glucuronoside; 2-Aminophenyl D-glucopyranosiduronic acid;2-Aminophenyl glucosiduronic acid; 2-Aminophenyl glucuronide; NSC 89270;o-Aminophenol glucopyranuronoside; o-Aminophenol glucuronide; o-Aminophenol b-glucuronide; o-Aminophenyl D-glucopyranosiduronicacid; o-Aminophenyl glucopyranosiduronic acid; o-Aminophenyl glucosiduronicacid; o-Aminophenyl glucuronide; o-Aminophenyl b-D-glucuronide
CAS:15959-03-2
EINECS: 240-094-2
Molecular Formula: C12H15 N O7
Molecular Weight: 285.25
InChI: InChI=1/C12H15NO7/c13-5-3-1-2-4-6(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
Molecular Structure: (C12H15NO7) Glucopyranosiduronicacid, o-aminophenyl, b-D- (8CI); 2-Aminophenol glucopyranuronoside; 2-Aminopheno...
Properties
Flash Point: 318.7°C
Boiling Point: 603.3°Cat760mmHg
Density:1.653g/cm3
Refractive index:1.692
Specification:

The 2-Aminophenyl-beta-D-glucuronic acid is an organic compound with the formula C12H15NO7. The IUPAC name of this chemical is (2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. With the CAS registry number 15959-03-2, it is also named as o-aminophenyl β-D-glucopyranosiduronic acid.

Physical properties about 2-Aminophenyl-beta-D-glucuronic acid are: (1)ACD/LogP: -2.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.89; (4)ACD/LogD (pH 7.4): -5.76; (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: 8; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.69 Å2; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 66.07 cm3; (15)Molar Volume: 172.4 cm3; (16)Polarizability: 26.19×10-24cm3; (17)Surface Tension: 100.5 dyne/cm; (18)Density: 1.653 g/cm3; (19)Flash Point: 318.7 °C; (20)Enthalpy of Vaporization: 94.36 kJ/mol; (21)Boiling Point: 603.3 °C at 760 mmHg; (22)Vapour Pressure: 2.09E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2O[C@@H](Oc1c(N)cccc1)[C@H](O)[C@@H](O)[C@@H]2O
(2)InChI: InChI=1/C12H15NO7/c13-5-3-1-2-4-6(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 CopyCopied ; (3)InChIKey: ZVFVTBSWJWONEI-GOVZDWNOBE
(4)Std. InChI: InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(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
(5)Std. InChIKey: ZVFVTBSWJWONEI-GOVZDWNOSA-N

Flash Point: 318.7°C
Usage:A compound synthesized by the liver of mammalian and avian species.
Safety Data
 

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