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1H-Imidazole-5-Acetic Acid, Hydrochloride (1:1)
CAS: 3251-69-2 | C5H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3251-69-2
Molecular Formula:
C5H7ClN2O2
Molecular Mass:
162.58 g/mol
Names and Synonyms:
1H-Imidazole-5-Acetic Acid, Hydrochloride (1:1)
1H-Imidazole-5-acetic acid, hydrochloride (1:1)
Imidazole-4-acetic acid, monohydrochloride
Imidazoleacetic acid hydrochloride
1H-Imidazole-4-acetic acid, monohydrochloride
Imidazole-4-acetic acid hydrochloride
1H-Imidazole-4-acetic acid, hydrochloride
Imidazol-4-acetic acid hydrochloride
1H-Imidazole-5-acetic acid hydrochloride
(1H-Imidazol-4-yl)acetic acid hydrochloride
(1H-Imidazol-5-yl)acetic acid hydrochloride
2-(1H-Imidazol-5-yl)acetic acid hydrochloride
2-(1H-Imidazol-4-yl)acetic acid hydrochloride
Identifiers:
SMILES:
Cl.O=C(O)Cc1cnc[nH]1
InChI:
InChI=1S/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H
Key Properties
Melting Point
127 °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 | 162.58 g/mol | CAS Common Chemistry |
| 162.576 g/mol | RDKit | |
| 162.019605144 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MWHLCFYPFGFBQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-5-acetic acid, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| LogP | 0.4585999999999999 | RDKit |
| Molar Refractivity | 37.1755 | RDKit |
