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L-Dihydroorotic Acid
CAS: 5988-19-2 | C5H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5988-19-2
Molecular Formula:
C5H6N2O4
Molecular Mass:
158.11 g/mol
Names and Synonyms:
L-Dihydroorotic Acid
4-Pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-, (4S)-
Hydroorotic acid, L-
4-Pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-, (S)-
(4S)-Hexahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
L-Dihydroorotate
L-Dihydroorotic acid
L-5,6-Dihydroorotic acid
(4S)-2,6-Dioxo-1,3-diazinane-4-carboxylic acid
(S)-2,6-Dioxohexahydropyrimidine-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1CC(O)=NC(O)=N1
InChI:
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
Key Properties
Melting Point
267-268 °C (decomp)
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 | 158.11 g/mol | CAS Common Chemistry |
| 158.11300000000003 g/mol | RDKit | |
| 158.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CC(N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 267-268 °C (decomp) | CAS Common Chemistry |
| Name | L-Dihydroorotic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.48 Ų | RDKit |
| LogP | -0.2861999999999996 | RDKit |
| Molar Refractivity | 36.16839999999999 | RDKit |
