Dimethyl 2,5-pyridine dicarboxylate - CAS 881-86-7
Catalog: |
BB038774 |
Product Name: |
Dimethyl 2,5-pyridine dicarboxylate |
CAS: |
881-86-7 |
Synonyms: |
dimethyl pyridine-2,5-dicarboxylate |
IUPAC Name: | dimethyl pyridine-2,5-dicarboxylate |
Description: | Intermediate for the synthesis of potent antitumor agents. |
Molecular Weight: | 195.17 |
Molecular Formula: | C9H9NO4 |
Canonical SMILES: | COC(=O)C1=CN=C(C=C1)C(=O)OC |
InChI: | InChI=1S/C9H9NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h3-5H,1-2H3 |
InChI Key: | TUGSJNQAIMFEDY-UHFFFAOYSA-N |
Boiling Point: | 302.9 °C at 760 mmHg |
Melting Point: | 213-217 °C |
Purity: | 95 % |
Density: | 1.231 g/cm3 |
MDL: | MFCD00034767 |
LogP: | 0.65480 |
GHS Hazard Statement: | H315 (90.48%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
29131470 | 20180101 | Synthesis of some novel pyridine compounds containing bis-1,2,4-triazole/thiosemicarbazide moiety and investigation of their antioxidant properties, carbonic anhydrase, and acetylcholinesterase enzymes inhibition profiles | Journal of biochemical and molecular toxicology |
22464683 | 20120501 | Molecular docking and enzymatic evaluation to identify selective inhibitors of aspartate semialdehyde dehydrogenase | Bioorganic & medicinal chemistry |
Complexity: | 229 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.05315777 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.05315777 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 65.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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