2-[4-Hydroxy-6-(trifluoromethyl)-2-pyrimidinylthio]acetic Acid - CAS 836-12-4
Catalog: |
BB037062 |
Product Name: |
2-[4-Hydroxy-6-(trifluoromethyl)-2-pyrimidinylthio]acetic Acid |
CAS: |
836-12-4 |
Synonyms: |
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]thio]acetic acid; 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid |
IUPAC Name: | 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid |
Description: | 2-[4-Hydroxy-6-(trifluoromethyl)-2-pyrimidinylthio]acetic Acid (CAS# 836-12-4 ) is a useful research chemical. |
Molecular Weight: | 254.19 |
Molecular Formula: | C7H5F3N2O3S |
Canonical SMILES: | C1=C(N=C(NC1=O)SCC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C7H5F3N2O3S/c8-7(9,10)3-1-4(13)12-6(11-3)16-2-5(14)15/h1H,2H2,(H,14,15)(H,11,12,13) |
InChI Key: | WIYYPOWHFQWKAF-UHFFFAOYSA-N |
Boiling Point: | 326.8 °C at 760 mmHg |
Density: | 1.73 g/cm3 |
LogP: | 0.96540 |
Publication Number | Title | Priority Date |
TW-202033516-A | Inhibitors of α-amino-β-carboxymuconic acid semialdehyde decarboxylase | 20181120 |
CN-113302189-A | Inhibitors of alpha-amino-beta-carboxyadipimic acid semialdehyde decarboxylating enzyme | 20181120 |
KR-20210111248-A | Inhibitors of α-amino-β-carboxymuconic acid semialdehyde decarboxylase | 20181120 |
Complexity: | 389 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 253.99729769 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 253.99729769 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 104 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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