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1H-Imidazole-5-Acetic Acid
CAS: 645-65-8 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-65-8
Molecular Formula:
C5H6N2O2
Molecular Weight:
126.115 g/mol
Names and Synonyms:
1H-Imidazole-5-Acetic Acid
1H-Imidazole-5-acetic acid
Imidazole-4-acetic acid
1H-Imidazole-4-acetic acid
Imidazole-4(or 5)-acetic acid
Imidazoleacetic acid
(Imidazol-4-yl)acetic acid
Imidazol-4(5)-ylacetic acid
NSC 60104
(3H-Imidazol-4-yl)acetic acid
I-4-AA
4-(Carboxymethyl)-1H-imidazole
(1H-Imidazol-4-yl)acetic acid
2-(1H-Imidazol-5-yl)acetic acid
Imidazole-5-acetic acid
2-(1H-Imidazol-4-yl)acetic acid
5-(2-Carboxymethyl)imidazole
Identifiers:
SMILES:
O=C(O)Cc1cnc[nH]1
InChI:
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
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 | 126.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.03680000000000022 | RDKit |
| cas-name | 1H-Imidazole-5-acetic acid None | Legacy Database |
| molecular_mass | 126.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CC1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 217-219 °C (decomp) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.9275 | RDKit |
