| CAS Number | 915923-14-7 |
| Catalog Number | AG006GJ7(AGN-PC-0WB4Z5) |
| Chemical Name | 3-[(2-Ethylbutanoyl)amino]-4-methylbenzoic acid |
| IUPAC Name | 3-(2-ethylbutanoylamino)-4-methylbenzoic acid |
| InChI | InChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-11(14(17)18)7-6-9(12)3/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18) |
| InChI Key | JXBTVWHOQDPLFN-UHFFFAOYSA-N |
| MDL Number | MFCD08691903 |
| Molecular Formula | C14H19NO3 |
| Molecular Weight | 249.3056 |
| SMILES | N(C1C(C)=CC=C(C=1)C(O)=O)C(C(CC)CC)=O |
| Synonyms | 915923-14-7,
3-[(2-ETHYLBUTANOYL)AMINO]-4-METHYLBENZOIC ACID,
3-(2-Ethylbutanamido)-4-methylbenzoic acid,
CTK5H0075,
DTXSID60602761,
CHEMBRDG-BB 9070788,
ZX-CM017962,
MFCD08691903,
ZINC12030657,
AKOS000163333,
SEL10030197,
AJ-60711,
Y-4541,
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| Complexity | 299 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.31g/mol |
| Monoisotopic Mass | 249.136g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number