methyl 6-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylate

• ChemBase ID: 286940
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: COC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-7-5-6-8(13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: SSXZSQHXBWITRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(tert-butoxycarbonyl)amino]pyridine-2-carboxylate
• Synonyms: Methyl 6-((tert-butoxycarbonyl)amino)picolinate; 6-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-2PYRIDINECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 258497-48-2
• PubChem SID: 180672471
• PubChem CID: 22726750

CALCULATED PROPERTIES

• Acid pKa: 12.829206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.450311
• LogD (pH = 7.4): 2.4503176
• Log P: 2.4503193
• Molar Refractivity: 66.1601 cm^3
• Polarizability: 25.021427 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%