| CAS Number | 824431-10-9 |
| Catalog Number | AG008JLA(AGN-PC-0KKKJL) |
| Chemical Name | 4-{[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]amino}benzoic acid |
| IUPAC Name | 4-[(3,5-dimethylpyrazol-1-yl)methylamino]benzoic acid |
| InChI | InChI=1S/C13H15N3O2/c1-9-7-10(2)16(15-9)8-14-12-5-3-11(4-6-12)13(17)18/h3-7,14H,8H2,1-2H3,(H,17,18) |
| InChI Key | CNKABRURYDJZAR-UHFFFAOYSA-N |
| MDL Number | MFCD06661538 |
| Molecular Formula | C13H15N3O2 |
| Molecular Weight | 245.2771 |
| SMILES | Cc1cc(C)n(CNc2ccc(cc2)C(O)=O)n1 |
| Synonyms | 824431-10-9,
Benzoic acid, 4-[[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]amino]-,
4-(((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)amino)benzoic acid,
4-[(3,5-dimethylpyrazol-1-yl)methylamino]benzoic Acid,
AC1MBRN7,
CTK3D9419,
DTXSID80373108,
ZINC3852207,
AKOS004910018,
CS-0061406,
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methylamino)benzoic acid,
Benzoic acid,4-[[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]amino]-,
CID2755572,
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| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.282g/mol |
| Monoisotopic Mass | 245.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number