methyl 6-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylate

• ChemBase ID: 41947
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C(=O)(Nc1ncc(C(=O)OC)cc1)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-6-5-8(7-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: KHMRKCRGUHPQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(tert-butoxycarbonyl)amino]pyridine-3-carboxylate
• Synonyms: Methyl 6-[(tert-butoxycarbonyl)amino]nicotinate

Database IDs

• CAS Number: 144186-11-8
• MDL Number: MFCD05663797
• PubChem SID: 162046710
• PubChem CID: 2764194

CALCULATED PROPERTIES

• Acid pKa: 12.749953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.264382
• LogD (pH = 7.4): 2.264466
• Log P: 2.2644691
• Molar Refractivity: 66.5321 cm^3
• Polarizability: 25.01558 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 170 °C; 166-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%