| CAS Number | 473924-59-3 |
| Catalog Number | AG00I8N3(AGN-PC-0RV5DC) |
| Chemical Name | 3-Pyridinecarboxylic acid,5-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- |
| IUPAC Name | 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-6-8-4-9(10(15)16)7-13-5-8/h4-5,7H,6H2,1-3H3,(H,14,17)(H,15,16) |
| InChI Key | YIYVEDNKIWXTCD-UHFFFAOYSA-N |
| MDL Number | MFCD06657531 |
| Molecular Formula | C12H16N2O4 |
| Molecular Weight | 252.2664 |
| SMILES | C(NC(=O)OC(C)(C)C)c1cc(C(=O)O)cnc1 |
| Synonyms | 5-(((tert-Butoxycarbonyl)amino)methyl)nicotinic acid,
473924-59-3,
SCHEMBL510089,
CTK7G9247,
DTXSID00620621,
ZINC22014249,
AKOS022173459,
AJ-80585,
AX8281760,
5-(TERT-BUTOXYCARBONYLAMINO-METHYL)-NICOTINIC ACID,
5-{[(tert-Butoxycarbonyl)amino]methyl}pyridine-3-carboxylic acid,
3-Pyridinecarboxylic acid,5-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-,
|
| 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
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number