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Urocanic Acid
CAS: 104-98-3 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-98-3
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.126 g/mol
Names and Synonyms:
Urocanic Acid
4-Imidazolylacrylic acid
3-(1H-Imidazol-4-yl)-2-propenoic acid
NSC 66357
3-(4-Imidazolyl)acrylic acid
3-(1H-Imidazol-4-yl)acrylic acid
5-Imidazoleacrylic acid
Urocaninic acid
Urocanic acid
3-(1H-Imidazol-5-yl)-2-propenoic acid
2-Propenoic acid, 3-(1H-imidazol-4-yl)-
Imidazole-4-acrylic acid
2-Propenoic acid, 3-(1H-imidazol-5-yl)-
Identifiers:
SMILES:
O=C(O)C=Cc1cnc[nH]1
InChI:
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
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 | 138.126 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 0.5075 | RDKit |
| cas-inchi | InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225 °C None | Legacy Database |
| cas-name | Urocanic acid None | Legacy Database |
| wikipedia-name | Urocanic acid None | Legacy Database |
| molecular_mass | 138.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Urocanic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC1=CN=CN1 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.2575 | RDKit |
