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3-[2-(2-Azidoethoxy)Ethoxy]Propanoic Acid
CAS: 1312309-63-9 | C7H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1312309-63-9
Molecular Formula:
C7H13N3O4
Molecular Mass:
203.20 g/mol
Names and Synonyms:
3-[2-(2-Azidoethoxy)Ethoxy]Propanoic Acid
Propanoic acid, 3-[2-(2-azidoethoxy)ethoxy]-
3-[2-(2-Azidoethoxy)ethoxy]propanoic acid
9-Azido-4,7-dioxanonanoic acid
Identifiers:
SMILES:
[N-]=[N+]=NCCOCCOCCC(=O)O
InChI:
InChI=1S/C7H13N3O4/c8-10-9-2-4-14-6-5-13-3-1-7(11)12/h1-6H2,(H,11,12)
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 | 203.20 g/mol | CAS Common Chemistry |
| 203.19799999999998 g/mol | RDKit | |
| 203.090605896 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NCCOCCOCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N3O4/c8-10-9-2-4-14-6-5-13-3-1-7(11)12/h1-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IEHDSRSXQAOLJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[2-(2-Azidoethoxy)ethoxy]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.52000000000002 Ų | RDKit |
| LogP | 0.8046 | RDKit |
| Molar Refractivity | 47.903800000000025 | RDKit |
