Name: O-NITROPHENYL-B-D-GLUCURONIDE POTASSIUM
SKU: 137629-36-8

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Basic Information

Molecular Structure:
CAS No.:	137629-36-8
Name:	O-NITROPHENYL-B-D-GLUCURONIDE POTASSIUM

Formula:	C₁₂H₁₃NO₉
Molecular Weight:	315.237
Synonyms:	O-Nitrophenyl-B-D-Glucuronide potassium;
EINECS:	1533716-785-6
Density:	1.731 g/cm³
Melting Point:	230-235°C
Boiling Point:	644.4 °C at 760 mmHg
Flash Point:	343.5 °C
PSA:	165.10000
LogP:	-1.94570

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Specification

The CAS register number of 2-Nitrophenyl beta-D-glucuronide is 137629-36-8. It also can be called as O-Nitrophenyl-B-D-Glucuronide potassium and the systematic name about this chemical is 4-nitrophenyl β-D-glucopyranosiduronic acid.

Physical properties about 2-Nitrophenyl beta-D-glucuronide are: (1)ACD/LogP: -0.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.68; (4)ACD/LogD (pH 7.4): -4.47; (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: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 118.27Å²; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 68.38 cm³; (15)Molar Volume: 182 cm³; (16)Polarizability: 27.1x10^-24cm³; (17)Surface Tension: 99.7 dyne/cm; (18)Enthalpy of Vaporization: 99.92 kJ/mol; (19)Boiling Point: 644.4 °C at 760 mmHg; (20)Vapour Pressure: 1.73E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2
(2)InChI: InChI=1/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
(3)InChIKey: QSUILVWOWLUOEU-GOVZDWNOBX
(4)Std. InChI: InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
(5)Std. InChIKey: QSUILVWOWLUOEU-GOVZDWNOSA-N