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Molecule
P-Nitrophenyl Β-D-Lactoside
CAS: 4419-94-7 · C18H25NO13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4419-94-7
- Molecular Formula
- C18H25NO13
- Molecular Mass
- 463.39 g/mol
Identifiers
CAS Registry Number
4419-94-7
SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChI Key
IAYJZWFYUSNIPN-MUKCROHVSA-N
InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1
Names and Synonyms
- P-Nitrophenyl Β-D-Lactoside Synonym
- β-D-Glucopyranoside, 4-nitrophenyl 4-O-β-D-galactopyranosyl- Synonym
- Lactoside, p-nitrophenyl, β-D- Synonym
- 4-Nitrophenyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside Synonym
- 4-Nitrophenyl β-lactoside Synonym
- p-Nitrophenyl β-D-lactoside Synonym
- p-Nitrophenyl-β-lactoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.39 g/mol | CAS Common Chemistry |
| 463.39200000000005 g/mol | RDKit | |
| 463.392 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAYJZWFYUSNIPN-MUKCROHVSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C (decomp) | CAS Common Chemistry |
| Name | p-Nitrophenyl β-D-lactoside | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 221.67 Ų | RDKit |
| 216.83 Ų | chempirical lib | |
| LogP | -3.4022999999999985 | RDKit |
| -3.4023 | RDKit | |
| Molar Refractivity | 100.12500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 463.1325898599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
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MW = 463.39 g/mol. Edit any field — others recompute live.
