| CAS Number | 1781783-46-7 |
| Catalog Number | AG00HZSH(AGN-PC-0WOBYO) |
| Chemical Name | 3-Amino-6-bromo-1-benzothiophene-2-carboxylic acid |
| IUPAC Name | 3-amino-6-bromo-1-benzothiophene-2-carboxylic acid |
| InChI | InChI=1S/C9H6BrNO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,11H2,(H,12,13) |
| InChI Key | ZJNYXZSJRIHLMW-UHFFFAOYSA-N |
| MDL Number | MFCD26131166 |
| Molecular Formula | C9H6BrNO2S |
| Molecular Weight | 272.1184 |
| SMILES | NC1C2=C(C=C(C=C2)Br)SC=1C(O)=O |
| Synonyms | 3-Amino-6-bromo-1-benzothiophene-2-carboxylic acid,
1781783-46-7,
ZINC95496031,
Y2466,
C9H6BrNO2S,
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| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 270.93g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.116g/mol |
| Monoisotopic Mass | 270.93g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 91.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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