| CAS Number | 940879-50-5 |
| Catalog Number | AG01AKKC |
| Chemical Name | 3-(Propylcarbamoyl)benzoic acid |
| IUPAC Name | 3-(propylcarbamoyl)benzoic acid |
| InChI | InChI=1S/C11H13NO3/c1-2-6-12-10(13)8-4-3-5-9(7-8)11(14)15/h3-5,7H,2,6H2,1H3,(H,12,13)(H,14,15) |
| InChI Key | ZSXQJXAZWUQHFW-UHFFFAOYSA-N |
| MDL Number | MFCD12173473 |
| Molecular Formula | C11H13NO3 |
| Molecular Weight | 207.2258 |
| SMILES | CCCNC(C1=CC(C(O)=O)=CC=C1)=O |
| Synonyms | 3-(propylcarbamoyl)benzoic acid,
940879-50-5,
Benzoic acid, 3-[(propylamino)carbonyl]-,
SCHEMBL6027923,
ZINC35347381,
AKOS008131938,
MCULE-5562207721,
NE22931,
EN300-84393,
Z928199762,
|
| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 207.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 207.229g/mol |
| Monoisotopic Mass | 207.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number