| CAS Number | 50536-58-8 |
| Catalog Number | AG00IM7X(AGN-PC-03S0J2) |
| Chemical Name | 1H-Indole-2-carboxylic acid, 5-bromo-4-methyl- |
| IUPAC Name | 5-bromo-4-methyl-1H-indole-2-carboxylic acid |
| InChI | InChI=1S/C10H8BrNO2/c1-5-6-4-9(10(13)14)12-8(6)3-2-7(5)11/h2-4,12H,1H3,(H,13,14) |
| InChI Key | TXEKYQYWSFKBJD-UHFFFAOYSA-N |
| MDL Number | MFCD20484013 |
| Molecular Formula | C10H8BrNO2 |
| Molecular Weight | 254.0800 |
| SMILES | O=C(C(N1)=CC2=C1C=CC(Br)=C2C)O |
| Synonyms | 5-bromo-4-methyl-1H-indole-2-carboxylic acid,
50536-58-8,
1H-Indole-2-carboxylic acid, 5-bromo-4-methyl-,
SCHEMBL3103120,
TXEKYQYWSFKBJD-UHFFFAOYSA-N,
MFCD20484013,
ZINC165393841,
KS-000005D2,
5-Bromo-4-methylindole-2-carboxylic acid,
CS-15479,
CS-0035199,
5-bromo-4-methyl-1H-indole-2-carboxylicacid,
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| Complexity | 246 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.974g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.083g/mol |
| Monoisotopic Mass | 252.974g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number