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

• ChemBase ID: 292900
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: CCOC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-5-18-11(16)9-7-6-8-10(14-9)15-12(17)19-13(2,3)4/h6-8H,5H2,1-4H3,(H,14,15,17)
• InChIKey: LXFUIDQWOBQJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-[(tert-butoxycarbonyl)amino]pyridine-2-carboxylate
• Synonyms: Ethyl 6-((tert-butoxycarbonyl)amino)picolinate

Database IDs

• CAS Number: 203321-86-2
• PubChem SID: 180678431
• PubChem CID: 19349079

CALCULATED PROPERTIES

• Acid pKa: 12.829151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8071191
• LogD (pH = 7.4): 2.8071256
• Log P: 2.8071272
• Molar Refractivity: 70.9087 cm^3
• Polarizability: 26.850775 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%