| CAS Number | 168162-30-9 |
| Catalog Number | AG00B9VG(AGN-PC-0I8JI0) |
| Chemical Name | 3-(N-Boc-N-methylamino)benzoic acid |
| IUPAC Name | 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid |
| InChI | InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(4)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16) |
| InChI Key | WKBGXDWFIPYTBR-UHFFFAOYSA-N |
| MDL Number | MFCD11848820 |
| Molecular Formula | C13H17NO4 |
| Molecular Weight | 251.2784 |
| SMILES | CN(C1=CC(C(O)=O)=CC=C1)C(OC(C)(C)C)=O |
| Synonyms | 168162-30-9,
3-(N-Boc-N-methylamino)benzoic acid,
3-((tert-Butoxycarbonyl)(methyl)amino)benzoic acid,
3-[(tert-Butoxycarbonyl)(methyl)amino]benzoic acid,
3-N-Boc-N-methyl amino benzoic acid,
PubChem24141,
SCHEMBL1401093,
DTXSID20625113,
WKBGXDWFIPYTBR-UHFFFAOYSA-N,
MFCD11848820,
ZINC44857665,
AKOS023775492,
FT-0770021,
3-(N-t-butyloxycarbonyl-N-methylamino)benzoic acid,
3-(N-tert-butoxylcarbonyl-N-methylamino)benzoic acid,
3-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid,
Z2786035997,
3-(N-TERT-BUTOXYCARBONYL-N-METHYLAMINO)BENZOIC ACID,
3-(tert-Butoxycarbonyl)benzoic acid,
|
| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.282g/mol |
| Monoisotopic Mass | 251.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number