| CAS Number | 131755-87-8 |
| Catalog Number | AG00A2JT |
| Chemical Name | 4-AMINO-3,5-DIIODOBENZOIC ACID METHYL ESTER |
| IUPAC Name | methyl 4-amino-3,5-diiodobenzoate |
| InChI | InChI=1S/C8H7I2NO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3 |
| InChI Key | WIVDOGOGDWWOFF-UHFFFAOYSA-N |
| MDL Number | MFCD00010874 |
| Molecular Formula | C8H7I2NO2 |
| Molecular Weight | 402.9556 |
| SMILES | COC(=O)C1=CC(=C(C(=C1)I)N)I |
| Synonyms | methyl 4-amino-3,5-diiodobenzoate,
131755-87-8,
Methyl 4-amino-3,5-diiodo-benzoate,
AC1N5GRI,
4-AMINO-3,5-DIIODOBENZOIC ACID METHYL ESTER,
AC1Q430W,
SCHEMBL10355104,
CTK8G8022,
DTXSID20400240,
ZINC5209837,
MFCD00010874,
AKOS024419247,
MCULE-3289418015,
CID4171414,
|
| Complexity | 189 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 402.857g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 402.958g/mol |
| Monoisotopic Mass | 402.857g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number