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(4S)-Hexahydro-1-Methyl-2,6-Dioxo-4-Pyrimidinecarboxylic Acid
CAS: 103365-69-1 | C6H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103365-69-1
Molecular Formula:
C6H8N2O4
Molecular Mass:
172.14 g/mol
Names and Synonyms:
(4S)-Hexahydro-1-Methyl-2,6-Dioxo-4-Pyrimidinecarboxylic Acid
4-Pyrimidinecarboxylic acid, hexahydro-1-methyl-2,6-dioxo-, (4S)-
4-Pyrimidinecarboxylic acid, hexahydro-1-methyl-2,6-dioxo-, (S)-
(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid
1-Methyl-L-4,5-dihydroorotic acid
(4S)-1-Methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid
Identifiers:
SMILES:
CN1C(=O)C[C@@H](C(=O)O)N=C1O
InChI:
InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1
Key Properties
Melting Point
214-216 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.14 g/mol | CAS Common Chemistry |
| 172.14000000000001 g/mol | RDKit | |
| 172.048406736 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C(=O)O)CC(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWHDGNNXTNENIF-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C | CAS Common Chemistry |
| Name | (4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| LogP | -0.7843 | RDKit |
| Molar Refractivity | 38.8746 | RDKit |
