Basic Information | Post buying leads | Suppliers |
Name |
2-Nitrophenyl beta-D-glucuronide |
EINECS | 1533716-785-6 |
CAS No. | 137629-36-8 | Density | 1.731 g/cm3 |
PSA | 165.10000 | LogP | -1.94570 |
Solubility | N/A | Melting Point |
230-235°C |
Formula | C12H13NO9 | Boiling Point | 644.4 °C at 760 mmHg |
Molecular Weight | 315.237 | Flash Point | 343.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
O-Nitrophenyl-B-D-Glucuronide potassium; |
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