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P-Nitrophenyl Β-D-Glucuronide
CAS: 10344-94-2 | C12H13NO9
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10344-94-2
Molecular Formula:
C12H13NO9
Molecular Mass:
315.23 g/mol
Names and Synonyms:
P-Nitrophenyl Β-D-Glucuronide
p-Nitrophenyl glucuronic acid
β-D-Glucopyranosiduronic acid, 4-nitrophenyl
Glucopyranosiduronic acid, p-nitrophenyl, β-D-
Glucopyranosiduronic acid, p-nitrophenyl
4-Nitrophenyl β-D-glucopyranosiduronic acid
p-Nitrophenyl β-D-glucosiduronic acid
p-Nitrophenyl glucuronide
p-Nitrophenyl β-glucuronic acid
p-Nitrophenol glucuronide
p-Nitrophenyl β-D-glucuronide
p-Nitrophenyl β-D-glucopyranosiduronic acid
p-Nitrophenol β-D-glucuronide
p-Nitrophenol β-glucuronide
4-Nitrophenyl glucuronide
4-Nitrophenyl β-D-glucopyranosiduronate
4-Nitrophenol glucuronide
p-Nitrophenyl D-glucopyranosiduronic acid
4-Nitrophenyl β-D-glucosiduronic acid
p-Nitrophenyl glucosiduronic acid
4-Nitrophenyl β-D-glucuronide
p-Nitrophenyl β-glucuronide
Identifiers:
SMILES:
O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
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
Key Properties
Melting Point
137-139 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.23 g/mol | CAS Common Chemistry |
| 315.23400000000004 g/mol | RDKit | |
| 315.059030996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2=CC=C(C=C2)N(=O)=O)C(O)C(O)C1O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QSUILVWOWLUOEU-GOVZDWNOSA-N | CAS Common Chemistry |
| Melting Point | 137-139 °C | CAS Common Chemistry |
| Name | p-Nitrophenyl β-D-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 159.59 Ų | RDKit |
| LogP | -1.1342000000000005 | RDKit |
| Molar Refractivity | 68.04160000000002 | RDKit |
