methyl 6-{bis[(tert-butoxy)carbonyl]amino}-5-bromopyridine-3-carboxylate

• ChemBase ID: 71427
• Molecular Formular: C17H23BrN2O6
• Molecular Mass: 431.27832
• Monoisotopic Mass: 430.07394847
• SMILES: N(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1ncc(C(=O)OC)cc1Br
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23BrN2O6/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)12-11(18)8-10(9-19-12)13(21)24-7/h8-9H,1-7H3
• InChIKey: ZXXWHLITCFFHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{bis[(tert-butoxy)carbonyl]amino}-5-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[bis(tert-butoxycarbonyl)amino]-5-bromopyridine-3-carboxylate
• Synonyms: Methyl 6-{bis[(tert-butoxy)carbonyl]amino}-5-bromopyridine-3-carboxylate

Database IDs

• MDL Number: MFCD22383953
• PubChem SID: 162037017
• PubChem CID: 71299233

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3354707
• LogD (pH = 7.4): 4.3354707
• Log P: 4.3354707
• Molar Refractivity: 97.3692 cm^3
• Polarizability: 37.947536 Å^3
• Polar Surface Area: 95.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%