methyl 3-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylate

• ChemBase ID: 290782
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: O=C(OC)c1ncccc1NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ncccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9(8)10(15)17-4/h5-7H,1-4H3,(H,14,16)
• InChIKey: AWHQAUKVCWXFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]pyridine-2-carboxylate
• Synonyms: Methyl 3-((tert-butoxycarbonyl)amino)picolinate

Database IDs

• CAS Number: 912369-42-7
• PubChem SID: 180676313
• PubChem CID: 49760370

CALCULATED PROPERTIES

• Acid pKa: 11.744118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8558075
• LogD (pH = 7.4): 1.8558425
• Log P: 1.8558618
• Molar Refractivity: 65.8466 cm^3
• Polarizability: 25.020267 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%