| CAS Number | 150568-15-3 |
| Catalog Number | AG00IV2K(AGN-PC-0L9643) |
| Chemical Name | 4-(3,3-dimethyl-2-oxo-1-azetanyl)benzenecarboxylic acid |
| IUPAC Name | 4-(3,3-dimethyl-2-oxoazetidin-1-yl)benzoic acid |
| InChI | InChI=1S/C12H13NO3/c1-12(2)7-13(11(12)16)9-5-3-8(4-6-9)10(14)15/h3-6H,7H2,1-2H3,(H,14,15) |
| InChI Key | KWFCBMNDYWRWQZ-UHFFFAOYSA-N |
| MDL Number | MFCD05669824 |
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.2365 |
| SMILES | O=C2(N(C1(=CC=C(C(=O)O)C=C1))CC2(C)C) |
| Synonyms | 4-(3,3-dimethyl-2-oxo-1-azetanyl)benzenecarboxylic acid,
150568-15-3,
4-(3,3-dimethyl-2-oxoazetidin-1-yl)benzoic acid,
AC1N8QWA,
ZINC4107598,
MFCD05669824,
AKOS015994214,
MCULE-4685077776,
MS-2193,
KS-00002837,
SR-01000308486,
SR-01000308486-1,
CID4323119,
4-(3,3-dimethyl-2-oxo-azetidin-1-yl)benzoic Acid,
|
| Complexity | 316 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.24g/mol |
| Monoisotopic Mass | 219.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number