Determine the necessary mass, volume, or concentration for preparing a solution.
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC(=O)C1=NC=C2C=CNC2=N1 |
|---|---|
| IUPAC Name | methyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate |
| InChIKey | XVZJSGZZYLFRSZ-UHFFFAOYSA-N |
| INCHI | 1S/C8H7N3O2/c1-13-8(12)7-10-4-5-2-3-9-6(5)11-7/h2-4H,1H3,(H,9,10,11) |
| Isomeric SMILES | COC(=O)C1=NC=C2C=CNC2=N1 |
| Alternate CAS | 1363380-73-7 |
| PubChem CID | 72207574 |
| Molecular Weight | 177.16 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Pyrimidinecarboxylic acids and derivatives |
| Direct Parent | Pyrimidinecarboxylic acids |
| Alternative Parents | Pyrrolo[2,3-d]pyrimidines Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrrolo[2,3-d]pyrimidine - Pyrimidine-2-carboxylic acid - Pyrrolopyrimidine - Pyrrole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 177.160 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 177.054 Da |
| Monoisotopic Mass | 177.054 Da |
| Topological Polar Surface Area | 67.900 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 210.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |