| CAS Number | 170097-87-7 |
| Catalog Number | AG00HZD7(AGN-PC-0Q9L9N) |
| Chemical Name | 3-Pyridinecarboxylic acid,6-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- |
| IUPAC Name | 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-9-5-4-8(6-13-9)10(15)16/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16) |
| InChI Key | HPTSHEHNJRDROJ-UHFFFAOYSA-N |
| MDL Number | MFCD06657532 |
| Molecular Formula | C12H16N2O4 |
| Molecular Weight | 252.2664 |
| SMILES | C(C)(C)(C)OC(=O)NCC1=NC=C(C(=O)O)C=C1 |
| Synonyms | 170097-87-7,
6-(Boc-Aminomethyl)nicotinic acid,
6-(((tert-Butoxycarbonyl)amino)methyl)nicotinic acid,
6-(TERT-BUTOXYCARBONYLAMINO-METHYL)-NICOTINIC ACID,
SCHEMBL1244524,
CTK7G9228,
HPTSHEHNJRDROJ-UHFFFAOYSA-N,
MFCD06657532,
ZINC22014244,
AKOS022183313,
AJ-80584,
AS-37082,
AB0075535,
AX8222837,
CS-0068038,
X-2659,
6-(tert-butoxycarbonylaminomethyl)nicotinic acid,
6-(tert-Butyloxycarbonylaminomethyl)nicotinic acid,
3-Pyridinecarboxylic acid,6-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-,
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| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.27g/mol |
| Monoisotopic Mass | 252.111g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number