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2-Amino-5-Thiazolecarboxaldehyde
CAS: 1003-61-8 | C4H4N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-61-8
Molecular Formula:
C4H4N2OS
Molecular Weight:
128.156 g/mol
Names and Synonyms:
2-Amino-5-Thiazolecarboxaldehyde
2-Amino-1,3-thiazole-5-carboxaldehyde
5-Thiazolecarboxaldehyde, 2-amino-
2-Amino-1,3-thiazole-5-carbaldehyde
2-Amino-5-formylthiazole
2-Amino-thiazole-5-carbaldehyde
2-Aminothiazole-5-carbaldehyde
2-Amino-5-thiazolecarboxaldehyde
Identifiers:
SMILES:
N=c1[nH]cc(C=O)s1
InChI:
InChI=1S/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.16 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1SC(=NC1)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=HZKMBJCDAXLMDN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 172-175 °C None | Legacy Database |
| cas-name | 2-Amino-5-thiazolecarboxaldehyde None | Legacy Database |
| LogP | 0.3681700000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.156 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.004433748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.71 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.9119 | RDKit |
