| CAS Number | 926267-07-4 |
| Catalog Number | AG019RRM |
| Chemical Name | 3-methyl-4-(3-methylbutanamido)benzoic acid |
| IUPAC Name | 3-methyl-4-(3-methylbutanoylamino)benzoic acid |
| InChI | InChI=1S/C13H17NO3/c1-8(2)6-12(15)14-11-5-4-10(13(16)17)7-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,14,15)(H,16,17) |
| InChI Key | PMMPHKBLAPVUBN-UHFFFAOYSA-N |
| MDL Number | MFCD09048327 |
| Molecular Formula | C13H17NO3 |
| Molecular Weight | 235.2790 |
| SMILES | CC(CC(NC1=C(C)C=C(C(O)=O)C=C1)=O)C |
| Synonyms | 3-methyl-4-(3-methylbutanamido)benzoic acid,
926267-07-4,
3-METHYL-4-[(3-METHYLBUTANOYL)AMINO]BENZOIC ACID,
CTK6A6390,
ZINC13391080,
AKOS000104652,
MCULE-9209222381,
NE20955,
EN300-90282,
Z224251444,
|
| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.283g/mol |
| Monoisotopic Mass | 235.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number