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Aceturic Acid
CAS: 543-24-8 | C4H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
543-24-8
Molecular Formula:
C4H7NO3
Molecular Mass:
117.10 g/mol
Names and Synonyms:
Aceturic Acid
Glycine, N-acetyl-
Aceturic acid
N-Acetylglycine
Acetamidoacetic acid
Acetylaminoacetic acid
Acetylglycine
Acetylglycocoll
Ethanoylaminoethanoic acid
2-Acetamidoacetic acid
2-(Acetylamino)acetic acid
NSC 7605
86: PN: WO2006125227 FIGURE: 1 claimed protein
Identifiers:
SMILES:
CC(O)=NCC(=O)O
InChI:
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Key Properties
Melting Point
206 °C
CAS Common Chemistry
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 | 117.10 g/mol | CAS Common Chemistry |
| 117.10399999999998 g/mol | RDKit | |
| 117.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aceturic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Acetylglycine | CAS Common Chemistry |
| Aceturic acid | 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 | 69.89 Ų | RDKit |
| LogP | 0.047399999999999776 | RDKit |
| Molar Refractivity | 28.24059999999999 | RDKit |
