| CAS Number | 1152517-45-7 |
| Catalog Number | AG01A9D7 |
| Chemical Name | 2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid |
| IUPAC Name | 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxylic acid |
| InChI | InChI=1S/C13H16N2O3S/c1-9(12(16)15-7-2-3-8-15)19-11-10(13(17)18)5-4-6-14-11/h4-6,9H,2-3,7-8H2,1H3,(H,17,18) |
| InChI Key | QYHDRWXPIQFSQN-UHFFFAOYSA-N |
| MDL Number | MFCD10689466 |
| Molecular Formula | C13H16N2O3S |
| Molecular Weight | 280.3427 |
| SMILES | CC(C(N1CCCC1)=O)SC1=C(C(O)=O)C=CC=N1 |
| Synonyms | 2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid,
1152517-45-7,
AC1Q2C42,
AKOS005200952,
MCULE-3301951774,
NE34967,
EN300-64754,
Z91647059,
|
| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.342g/mol |
| Monoisotopic Mass | 280.088g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 95.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number