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Molecule
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 Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
645-65-8
SMILES
O=C(O)Cc1cnc[nH]1
InChI Key
PRJKNHOMHKJCEJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
Names and Synonyms
- 1H-Imidazole-5-Acetic Acid Synonym
- 1H-Imidazole-5-acetic acid Synonym
- Imidazole-4-acetic acid Synonym
- 1H-Imidazole-4-acetic acid Synonym
- Imidazole-4(or 5)-acetic acid Synonym
- Imidazoleacetic acid Synonym
- (Imidazol-4-yl)acetic acid Synonym
- Imidazol-4(5)-ylacetic acid Synonym
- NSC 60104 Synonym
- (3H-Imidazol-4-yl)acetic acid Synonym
- I-4-AA Synonym
- 4-(Carboxymethyl)-1H-imidazole Synonym
- (1H-Imidazol-4-yl)acetic acid Synonym
- 2-(1H-Imidazol-5-yl)acetic acid Synonym
- Imidazole-5-acetic acid Synonym
- 2-(1H-Imidazol-4-yl)acetic acid Synonym
- 5-(2-Carboxymethyl)imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.115 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-219 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Imidazole-5-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.03680000000000022 | RDKit |
| 0.0368 | RDKit | |
| Molar Refractivity | 29.9275 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 126.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
External Resources
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MW = 126.11 g/mol. Edit any field — others recompute live.
Related
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5-Methyl-1H-Pyrazole-3-Carboxylic Acid
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3,6-Pyridazinedione, 1,2-dihydro-1-methyl-
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