| CAS Number | 88399-80-8 |
| Catalog Number | AG00IF35(AGN-PC-0VL9IY) |
| Chemical Name | Ethyl 5-amino-3-(bromomethyl)-4-cyanothiophene-2-carboxylate |
| IUPAC Name | ethyl 5-amino-3-(bromomethyl)-4-cyanothiophene-2-carboxylate |
| InChI | InChI=1S/C9H9BrN2O2S/c1-2-14-9(13)7-5(3-10)6(4-11)8(12)15-7/h2-3,12H2,1H3 |
| InChI Key | HRHLZMXUTKCAEU-UHFFFAOYSA-N |
| MDL Number | MFCD00520813 |
| Molecular Formula | C9H9BrN2O2S |
| Molecular Weight | 289.1490 |
| SMILES | CCOC(C1=C(CBr)C(C#N)=C(N)S1)=O |
| Synonyms | ethyl 5-amino-3-(bromomethyl)-4-cyanothiophene-2-carboxylate,
88399-80-8,
5-Amino-3-bromomethyl-4-cyano-thiophene-2-carboxylic acid ethyl ester,
EN300-06520,
AC1MYELD,
AC1Q32XC,
CTK6F7915,
ZINC3886602,
MFCD00520813,
SBB078077,
STK290911,
AKOS000122928,
MCULE-6827528100,
NE45159,
SR-01000071131,
SR-01000071131-1,
2-THIOPHENECARBOXYLIC ACID, 5-AMINO-3-(BROMOMETHYL)-4-CYANO-, ETHYLESTER,
ZINC03886602,
CID3855477,
|
| Complexity | 291 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 287.957g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.147g/mol |
| Monoisotopic Mass | 287.957g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number