| CAS Number | 878466-06-9 |
| Catalog Number | AG019PLY |
| Chemical Name | 3-cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid |
| IUPAC Name | 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid |
| InChI | InChI=1S/C11H10N2O2S/c1-16-10-8(5-12)7(11(14)15)4-9(13-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,15) |
| InChI Key | XWFRSQOPUQMYFX-UHFFFAOYSA-N |
| MDL Number | MFCD08245270 |
| Molecular Formula | C11H10N2O2S |
| Molecular Weight | 234.2743 |
| SMILES | C(#N)C=1C(=NC(=CC1C(=O)O)C1CC1)SC |
| Synonyms | 3-cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid,
878466-06-9,
3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid,
EN300-24266,
AC1Q4GUN,
CTK7B5246,
ZINC8231203,
AKOS033648602,
MCULE-1539515457,
NE45813,
Z188924204,
CID9361752,
3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylic Acid,
|
| Complexity | 334 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.273g/mol |
| Monoisotopic Mass | 234.046g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 99.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number