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Dl-Propargylglycine
CAS: 64165-64-6 | C5H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64165-64-6
Molecular Formula:
C5H7NO2
Molecular Weight:
113.11599999999999 g/mol
Names and Synonyms:
Dl-Propargylglycine
2-Propargylglycine
NSC 21940
DL-2-Propynylglycine
DL-Propargylglycine
2-Amino-4-pentynoic acid
4-Pentynoic acid, 2-amino-, (±)-
4-Pentynoic acid, 2-amino-
Identifiers:
SMILES:
C#CCC(N)C(=O)O
InChI:
InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.11599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5784000000000002 | RDKit |
| molecular_mass | 113.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CC#C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DGYHPLMPMRKMPD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | DL-Propargylglycine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.061199999999996 | RDKit |
