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Glycylglycine Hydrochloride
CAS: 13059-60-4 | C4H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13059-60-4
Molecular Formula:
C4H9ClN2O3
Molecular Mass:
168.58 g/mol
Names and Synonyms:
Glycylglycine Hydrochloride
Glycine, glycyl-, hydrochloride (1:1)
Glycine, N-glycyl-, monohydrochloride
Glycine, glycyl-, monohydrochloride
Glycylglycine hydrochloride
Glycylglycine monohydrochloride
2-(2-Aminoacetamido)acetic acid hydrochloride
Identifiers:
SMILES:
Cl.NCC(O)=NCC(=O)O
InChI:
InChI=1S/C4H8N2O3.ClH/c5-1-3(7)6-2-4(8)9;/h1-2,5H2,(H,6,7)(H,8,9);1H
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 | 168.58 g/mol | CAS Common Chemistry |
| 168.030169828 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CNC(=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3.ClH/c5-1-3(7)6-2-4(8)9;/h1-2,5H2,(H,6,7)(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YHBAZQDEMYQPJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycylglycine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | -0.5920000000000001 | RDKit |
| Molar Refractivity | 38.86900000000001 | RDKit |
