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5-Hydantoinacetic Acid
CAS: 5427-26-9 | C5H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5427-26-9
Molecular Formula:
C5H6N2O4
Molecular Mass:
158.11 g/mol
Names and Synonyms:
5-Hydantoinacetic Acid
4-Imidazolidineacetic acid, 2,5-dioxo-
2,5-Dioxo-4-imidazolidineacetic acid
5-Hydantoinacetic acid
5-(Carboxymethyl)hydantoin
2,4-Dioxoimidazolidine-5-acetic acid
DL-5-(Carboxymethyl)hydantoin
NSC 14985
NSC 49347
(2,5-Dioxoimidazolidin-4-yl)acetic acid
2-(2,5-Dioxoimidazolidin-4-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CC1N=C(O)N=C1O
InChI:
InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)
Key Properties
Melting Point
220-225 °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 | 158.11 g/mol | CAS Common Chemistry |
| 158.113 g/mol | RDKit | |
| 158.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DQQLZADYSWBCOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C | CAS Common Chemistry |
| Name | 5-Hydantoinacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.48 Ų | RDKit |
| LogP | -0.28619999999999984 | RDKit |
| Molar Refractivity | 36.1684 | RDKit |
