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Molecule
1H-Imidazole-5-Acetic Acid, Hydrochloride (1:1)
CAS: 3251-69-2 · C5H7ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3251-69-2
- Molecular Formula
- C5H7ClN2O2
- Molecular Mass
- 162.58 g/mol
Identifiers
CAS Registry Number
3251-69-2
SMILES
Cl.O=C(O)Cc1cnc[nH]1
InChI Key
MWHLCFYPFGFBQO-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Imidazole-5-Acetic Acid, Hydrochloride (1:1) Systematic Name
- 1H-Imidazole-5-acetic acid, hydrochloride (1:1) Synonym
- Imidazole-4-acetic acid, monohydrochloride Synonym
- Imidazoleacetic acid hydrochloride Synonym
- 1H-Imidazole-4-acetic acid, monohydrochloride Synonym
- Imidazole-4-acetic acid hydrochloride Synonym
- 1H-Imidazole-4-acetic acid, hydrochloride Synonym
- Imidazol-4-acetic acid hydrochloride Synonym
- 1H-Imidazole-5-acetic acid hydrochloride Synonym
- (1H-Imidazol-4-yl)acetic acid hydrochloride Synonym
- (1H-Imidazol-5-yl)acetic acid hydrochloride Synonym
- 2-(1H-Imidazol-5-yl)acetic acid hydrochloride Synonym
- 2-(1H-Imidazol-4-yl)acetic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.58 g/mol | CAS Common Chemistry |
| 162.576 g/mol | RDKit | |
| 162.573 g/mol | chempirical lib | |
| 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 |
| 65.98 Ų | RDKit | |
| 61.69 Ų | chempirical lib | |
| LogP | 0.4585999999999999 | RDKit |
| 0.4586 | RDKit | |
| Molar Refractivity | 37.1755 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 162.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 162.58 g/mol. Edit any field — others recompute live.
