| CAS Number | 1310379-41-9 |
| Catalog Number | AG00IL00(AGN-PC-0WBDC1) |
| Chemical Name | 2-(4-Bromo-1-methyl-1H-pyrazol-3-yl)acetic acid |
| IUPAC Name | 2-(4-bromo-1-methylpyrazol-3-yl)acetic acid |
| InChI | InChI=1S/C6H7BrN2O2/c1-9-3-4(7)5(8-9)2-6(10)11/h3H,2H2,1H3,(H,10,11) |
| InChI Key | CHGZBIKOFCRNIN-UHFFFAOYSA-N |
| MDL Number | MFCD20491502 |
| Molecular Formula | C6H7BrN2O2 |
| Molecular Weight | 219.0360 |
| SMILES | C(C(=O)O)c1nn(cc1Br)C |
| Synonyms | 2-(4-Bromo-1-methyl-1H-pyrazol-3-yl)acetic acid,
1310379-41-9,
(4-bromo-1-methyl-1H-pyrazol-3-yl)acetic acid,
MFCD20491502,
SBB073824,
STL415098,
ZINC72209639,
AKOS015920719,
MCULE-2325909001,
AS-54335,
CS-0052276,
2-(4-bromo-1-methylpyrazol-3-yl)acetic acid,
2-(4-Bromo-1-methyl-pyrazol-3-yl)acetic acid,
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| Complexity | 165 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.038g/mol |
| Monoisotopic Mass | 217.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
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Certificate of Analysis
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