2-(Methylthio)pyrimidine-4-carboxylic Acid - CAS 1126-44-9
Catalog: |
BB003009 |
Product Name: |
2-(Methylthio)pyrimidine-4-carboxylic Acid |
CAS: |
1126-44-9 |
Synonyms: |
2-(methylthio)-4-pyrimidinecarboxylic acid; 2-methylsulfanylpyrimidine-4-carboxylic acid |
IUPAC Name: | 2-methylsulfanylpyrimidine-4-carboxylic acid |
Description: | 2-Thiomethylpyrimidine-4-carboxylic Acid was a useful reagent in development of orally bioavailable bicyclic pyrazolones as inhibitors of tumor necrosis factor. |
Molecular Weight: | 170.19 |
Molecular Formula: | C6H6N2O2S |
Canonical SMILES: | CSC1=NC=CC(=N1)C(=O)O |
InChI: | InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10) |
InChI Key: | IAGNLKODEFUQDV-UHFFFAOYSA-N |
Boiling Point: | 378.4 °C at 760 mmHg |
Density: | 1.45 g/cm3 |
Storage: | Keep in dark place, Inert atmosphere, Room temperature |
MDL: | MFCD09834808 |
LogP: | 0.89670 |
GHS Hazard Statement: | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021115286-A1 | Six-membered and five-membered aromatic ring derivative containing nitrogen heteroatoms which can be used as shp2 inhibitor | 20191210 |
WO-2020109434-A1 | Compounds for electronic devices | 20181130 |
KR-20190092376-A | FGFR4 inhibitors, methods for their preparation and pharmaceutical applications | 20161219 |
KR-102288281-B1 | FGFR4 inhibitors, methods for their preparation and pharmaceutical applications | 20161219 |
WO-2016174079-A1 | Rsv antiviral pyrazolo- and triazolo-pyrimidine compounds | 20150428 |
Complexity: | 154 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 170.01499861 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 170.01499861 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 88.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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