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Molecule
Dl-Propargylglycine
CAS: 64165-64-6 · C5H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64165-64-6
- Molecular Formula
- C5H7NO2
- Molecular Mass
- 113.12 g/mol
Identifiers
CAS Registry Number
64165-64-6
SMILES
C#CCC(N)C(=O)O
InChI Key
DGYHPLMPMRKMPD-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)
Names and Synonyms
- Dl-Propargylglycine Common Name
- 4-Pentynoic acid, 2-amino- Synonym
- 4-Pentynoic acid, 2-amino-, (±)- Synonym
- 2-Amino-4-pentynoic acid Synonym
- DL-Propargylglycine Synonym
- DL-2-Propynylglycine Synonym
- NSC 21940 Synonym
- 2-Propargylglycine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.11599999999999 g/mol | RDKit | |
| 113.116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC#C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DGYHPLMPMRKMPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DL-Propargylglycine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.5784000000000002 | RDKit |
| -0.5784 | RDKit | |
| Molar Refractivity | 29.061199999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 113.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 113.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO2.
