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Molecule
2-Pyrimidinecarboxylic Acid, Methyl Ester
CAS: 34253-03-7 · C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34253-03-7
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
34253-03-7
SMILES
COC(=O)c1ncccn1
InChI Key
JOQJEWAXHQDQAG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3
Names and Synonyms
- 2-Pyrimidinecarboxylic Acid, Methyl Ester Synonym
- 2-Pyrimidinecarboxylic acid, methyl ester Synonym
- Methyl 2-pyrimidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.12599999999998 g/mol | RDKit | |
| 138.126 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=CC=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOQJEWAXHQDQAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 2-Pyrimidinecarboxylic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 0.2632 | RDKit |
| Molar Refractivity | 33.371500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
