| CAS Number | 1261951-56-7 |
| Catalog Number | AG000S8Z(AGN-PC-0WA53G) |
| Chemical Name | 2-(4-BOC-Aminophenyl)nicotinic acid |
| IUPAC Name | 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C17H18N2O4/c1-17(2,3)23-16(22)19-12-8-6-11(7-9-12)14-13(15(20)21)5-4-10-18-14/h4-10H,1-3H3,(H,19,22)(H,20,21) |
| InChI Key | IQIATTSOJFUXNS-UHFFFAOYSA-N |
| MDL Number | MFCD18318702 |
| Molecular Formula | C17H18N2O4 |
| Molecular Weight | 314.3358 |
| SMILES | O=C(OC(C)(C)C)Nc1ccc(cc1)c1ncccc1C(=O)O |
| Synonyms | 1261951-56-7,
2-(4-((tert-Butoxycarbonyl)amino)phenyl)nicotinic acid,
5128AA,
ANW-74911,
MFCD18318702,
ZINC65349252,
AKOS016008660,
AJ-115376,
AX8243363,
TC-163656,
B-6945,
3-Pyridinecarboxylic acid, 2-[4-[[(1,1-dimethylethoxy)carbonyl]amino]phenyl]-,
2-(4-BOC-Aminophenyl)nicotinic acid,
IQIATTSOJFUXNS-UHFFFAOYSA-N,
C17H18N2O4,
2-(4-((tert-Butoxycarbonyl)amino)phenyl)nicotinicacid,
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| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.341g/mol |
| Monoisotopic Mass | 314.127g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number