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P-Nitrophenyl Β-D-Glucopyranoside
CAS: 2492-87-7 | C12H15NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2492-87-7
Molecular Formula:
C12H15NO8
Molecular Mass:
301.25 g/mol
Names and Synonyms:
P-Nitrophenyl Β-D-Glucopyranoside
β-D-Glucopyranoside, 4-nitrophenyl
Glucopyranoside, p-nitrophenyl, β-D-
4-Nitrophenyl β-D-glucopyranoside
p-Nitrophenyl β-glucoside
4-Nitrophenyl β-D-glucoside
p-Nitrophenol β-D-glucoside
p-Nitrophenyl glucopyranoside
p-Nitrophenyl β-D-glucopyranoside
PNPG
p-Nitrophenyl β-D-glucoside
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI:
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Key Properties
Melting Point
165-168 °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 | 301.25 g/mol | CAS Common Chemistry |
| 301.251 g/mol | RDKit | |
| 301.07976644 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFBHRQDFSNCLOZ-RMPHRYRLSA-N | CAS Common Chemistry |
| Melting Point | 165-168 °C | CAS Common Chemistry |
| Name | p-Nitrophenyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 142.52 Ų | RDKit |
| LogP | -1.2265000000000008 | RDKit |
| Molar Refractivity | 67.49160000000003 | RDKit |
