| CAS Number | 91844-19-8 |
| Catalog Number | AG019EVB |
| Chemical Name | 4-(2-bromo-1H-indol-3-yl)butanoic acid |
| IUPAC Name | 4-(2-bromo-1H-indol-3-yl)butanoic acid |
| InChI | InChI=1S/C12H12BrNO2/c13-12-9(5-3-7-11(15)16)8-4-1-2-6-10(8)14-12/h1-2,4,6,14H,3,5,7H2,(H,15,16) |
| InChI Key | JKKAIXBDQDPTFV-UHFFFAOYSA-N |
| MDL Number | MFCD31656871 |
| Molecular Formula | C12H12BrNO2 |
| Molecular Weight | 282.1332 |
| SMILES | OC(=O)CCCc1c(Br)[nH]c2cc(Br)ccc12 |
| Synonyms | 4-(2-bromo-1H-indol-3-yl)butanoic acid,
91844-19-8,
|
| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 281.00514g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.13g/mol |
| Monoisotopic Mass | 281.00514g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 53.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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