| CAS Number | 704878-75-1 |
| Catalog Number | AG00FHWK(AGN-PC-0WP0M7) |
| Chemical Name | TSI-01 |
| IUPAC Name | propan-2-yl 4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)benzoate |
| InChI | InChI=1S/C14H11Cl2NO4/c1-7(2)21-14(20)8-3-5-9(6-4-8)17-12(18)10(15)11(16)13(17)19/h3-7H,1-2H3 |
| InChI Key | LZAMLWVXUVJMPU-UHFFFAOYSA-N |
| MDL Number | MFCD03619307 |
| Molecular Formula | C14H11Cl2NO4 |
| Molecular Weight | 328.1474 |
| SMILES | O=C(C(Cl)=C1Cl)N(C2=CC=C(C(OC(C)C)=O)C=C2)C1=O |
| Synonyms | TSI-01,
704878-75-1,
AC1LEC74,
AOB2980,
SYN5144,
ZINC148899,
AKOS002253364,
MCULE-2269405255,
AS-16508,
ST50201094,
methylethyl 4-(3,4-dichloro-2,5-dioxoazolinyl)benzoate,
propan-2-yl 4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)benzoate,
C14H11Cl2NO4,
LZAMLWVXUVJMPU-UHFFFAOYSA-N,
CID733745,
ZINC00148899,
|
| Complexity | 483 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 327.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.145g/mol |
| Monoisotopic Mass | 327.007g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number