Diethyl 5-Amino-3-methyl-2,4-thiophenedicarboxylate - CAS 4815-30-9
Catalog: |
BB026505 |
Product Name: |
Diethyl 5-Amino-3-methyl-2,4-thiophenedicarboxylate |
CAS: |
4815-30-9 |
Synonyms: |
5-amino-3-methylthiophene-2,4-dicarboxylic acid diethyl ester; diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate |
IUPAC Name: | diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate |
Description: | Diethyl 5-Amino-3-methyl-2,4-thiophenedicarboxylate (CAS# 4815-30-9) is used as a reagent in the synthesis of novel pyrazolo-pyrimidinones as dipeptidyl peptidase IV (DPP-IV) inhibitors in diabetes. It is also used in the synthesis of N-phenylthieno[2,3-d]pyrimidin-4-amines which act as inhibitors of fibroblast grow factor receptor 1 and therefore may be further used as anticancer agents. |
Molecular Weight: | 257.31 |
Molecular Formula: | C11H15NO4S |
Canonical SMILES: | CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)N |
InChI: | InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3 |
InChI Key: | DGVXLHAJVRRLGV-UHFFFAOYSA-N |
Boiling Point: | 372.6 °C at 760 mmHg |
Density: | 1.247 g/cm3 |
Solubility: | 4.4 [ug/mL] (The mean of the results at pH 7.4) |
MDL: | MFCD00005450 |
LogP: | 2.57330 |
GHS Hazard Statement: | H315 (100%): 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 |
Publication Number | Title | Priority Date |
WO-2021112213-A1 | 2,4-dioxo-1,4-dihydrothienopyrimidine compound, agricultural or horticultural fungicidal agent, or medical/animal antifungal agent, containing this | 20191205 |
WO-2021054393-A1 | 2,3-dihydrothienopyrimidin-4(h)-one compound and agricultural and horticultural fungicide | 20190919 |
WO-2020255946-A1 | 2,4-dioxo-1,4-dihydrothienopyrimidine compound, agricultural and horticultural bactericide | 20190617 |
CN-111848678-A | Phosphorus-containing thienopyrimidine derivatives | 20190430 |
WO-2020139701-A1 | Compounds, compositions, and methods for modulating androgen receptor activity | 20181228 |
PMID | Publication Date | Title | Journal |
21589467 | 20101113 | Diethyl 5-acetamido-3-methyl-thio-phene-2,4-dicarboxyl-ate | Acta crystallographica. Section E, Structure reports online |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 297 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 257.07217913 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 257.07217913 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 107 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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