| CAS Number | 926258-45-9 |
| Catalog Number | AG019KL2 |
| Chemical Name | 2-([2-(Cyclopropylamino)-2-oxoethyl]thio)benzoic acid |
| IUPAC Name | 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoic acid |
| InChI | InChI=1S/C12H13NO3S/c14-11(13-8-5-6-8)7-17-10-4-2-1-3-9(10)12(15)16/h1-4,8H,5-7H2,(H,13,14)(H,15,16) |
| InChI Key | RLSAQFXXGJFZFB-UHFFFAOYSA-N |
| MDL Number | MFCD06660856 |
| Molecular Formula | C12H13NO3S |
| Molecular Weight | 251.3015 |
| SMILES | OC(C1=C(SCC(NC2CC2)=O)C=CC=C1)=O |
| Synonyms | 2-{[(cyclopropylcarbamoyl)methyl]sulfanyl}benzoic acid,
926258-45-9,
2-{[2-(cyclopropylamino)-2-oxoethyl]thio}benzoic acid,
AC1Q72M0,
CTK7G4942,
ZINC12505483,
AKOS000122697,
MCULE-5464029172,
NE58997,
EN300-27367,
Z55950689,
2-([2-(cyclopropylamino)-2-oxoethyl]thio)benzoic acid, AldrichCPR,
|
| Complexity | 304 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.3g/mol |
| Monoisotopic Mass | 251.062g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number