2-[[(tert-Butoxycarbonyl)amino]methyl]isonicotinic Acid - CAS 473924-63-9
Catalog: |
BB062220 |
Product Name: |
2-[[(tert-Butoxycarbonyl)amino]methyl]isonicotinic Acid |
CAS: |
473924-63-9 |
Synonyms: |
2-({[(tert-butoxy)carbonyl]amino}methyl)pyridine-4-carboxylic acid; 2-(((tert-Butoxycarbonyl)amino)methyl)isonicotinic acid; 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carboxylic acid; 2-(([(TERT-BUTOXY)CARBONYL]AMINO)METHYL)PYRIDINE-4-CARBOXYLIC ACID |
IUPAC Name: | 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carboxylic acid |
Molecular Weight: | 252.27 |
Molecular Formula: | C12H16N2O4 |
Canonical SMILES: | CC(C)(C)OC(=O)NCC1=NC=CC(=C1)C(=O)O |
InChI: | InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-9-6-8(10(15)16)4-5-13-9/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16) |
InChI Key: | XOYAJAPRHQNEMS-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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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: | 252.111007 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 252.111007 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 88.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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