Back to Search
Molecule
5-Pyrimidinecarboxylic Acid, 4-Amino-2-(Methylthio)-, Ethyl Ester
CAS: 776-53-4 · C8H11N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 776-53-4
- Molecular Formula
- C8H11N3O2S
- Molecular Mass
- 213.26 g/mol
Identifiers
CAS Registry Number
776-53-4
SMILES
CCOC(=O)c1cnc(SC)[nH]c1=N
InChI Key
QINRQIZOBCQKAZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)
Names and Synonyms
- 5-Pyrimidinecarboxylic Acid, 4-Amino-2-(Methylthio)-, Ethyl Ester Synonym
- 5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester Synonym
- 4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester Synonym
- Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate Synonym
- NSC 9310 Synonym
- Ethyl 4-amino-2-methylsulfanyl-5-pyrimidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.26 g/mol | CAS Common Chemistry |
| 213.262 g/mol | RDKit | |
| 213.255 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(N=C1N)SC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QINRQIZOBCQKAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | 5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.83 Ų | RDKit |
| LogP | 0.7877700000000001 | RDKit |
| 0.7878 | RDKit | |
| 0.81 | chempirical lib | |
| Molar Refractivity | 52.17990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 213.057197592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 213.26 g/mol. Edit any field — others recompute live.
