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

• ChemBase ID: 54872
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: N(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O6/c1-16(2,3)24-14(21)19(15(22)25-17(4,5)6)12-9-8-11(10-18-12)13(20)23-7/h8-10H,1-7H3
• InChIKey: UIQQEFDORBBOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18904309
• PubChem SID: 162059635
• PubChem CID: 56773410

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.566718
• LogD (pH = 7.4): 3.566718
• Log P: 3.566718
• Molar Refractivity: 89.7464 cm^3
• Polarizability: 35.015182 Å^3
• Polar Surface Area: 95.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%