| CAS Number | 445302-27-2 |
| Catalog Number | AG00DLTG(AGN-PC-0WAKMS) |
| Chemical Name | 1-(4-Bromophenyl)-1H-Imidazole-4-Carboxylic Acid |
| IUPAC Name | 1-(4-bromophenyl)imidazole-4-carboxylic acid |
| InChI | InChI=1S/C10H7BrN2O2/c11-7-1-3-8(4-2-7)13-5-9(10(14)15)12-6-13/h1-6H,(H,14,15) |
| InChI Key | BOXLOBBFTWDLPD-UHFFFAOYSA-N |
| MDL Number | MFCD16666931 |
| Molecular Formula | C10H7BrN2O2 |
| Molecular Weight | 267.0788 |
| SMILES | O=C(C1=CN(C2=CC=C(Br)C=C2)C=N1)O |
| Synonyms | 1-(4-bromophenyl)-1H-imidazole-4-carboxylic acid,
445302-27-2,
1H-Imidazole-4-carboxylic acid, 1-(4-bromophenyl)-,
SCHEMBL4424566,
ZINC50225930,
AKOS011335626,
KS-8126,
MCULE-5833268240,
NE22050,
Z1696091638,
ACN-036986,
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| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.082g/mol |
| Monoisotopic Mass | 265.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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