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Molecule
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
Identifiers
CAS Registry Number
10344-94-2
SMILES
O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
QSUILVWOWLUOEU-GOVZDWNOSA-N
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
Names and Synonyms
- P-Nitrophenyl Β-D-Glucuronide Synonym
- p-Nitrophenyl glucuronic acid Synonym
- β-D-Glucopyranosiduronic acid, 4-nitrophenyl Synonym
- Glucopyranosiduronic acid, p-nitrophenyl, β-D- Synonym
- Glucopyranosiduronic acid, p-nitrophenyl Synonym
- 4-Nitrophenyl β-D-glucopyranosiduronic acid Synonym
- p-Nitrophenyl β-D-glucosiduronic acid Synonym
- p-Nitrophenyl glucuronide Synonym
- p-Nitrophenyl β-glucuronic acid Synonym
- p-Nitrophenol glucuronide Synonym
- p-Nitrophenyl β-D-glucuronide Synonym
- p-Nitrophenyl β-D-glucopyranosiduronic acid Synonym
- p-Nitrophenol β-D-glucuronide Synonym
- p-Nitrophenol β-glucuronide Synonym
- 4-Nitrophenyl glucuronide Synonym
- 4-Nitrophenyl β-D-glucopyranosiduronate Synonym
- 4-Nitrophenol glucuronide Synonym
- p-Nitrophenyl D-glucopyranosiduronic acid Synonym
- 4-Nitrophenyl β-D-glucosiduronic acid Synonym
- p-Nitrophenyl glucosiduronic acid Synonym
- 4-Nitrophenyl β-D-glucuronide Synonym
- p-Nitrophenyl β-glucuronide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 137-139 °C | CAS Common Chemistry |
| Molecular Mass | 315.23 g/mol | CAS Common Chemistry |
| 315.23400000000004 g/mol | RDKit | |
| 315.234 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 |
| 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 |
| 154.75 Ų | chempirical lib | |
| LogP | -1.1342000000000005 | RDKit |
| -1.1342 | RDKit | |
| Molar Refractivity | 68.04160000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 315.059030996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 315.23 g/mol. Edit any field — others recompute live.
