methyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylate

• ChemBase ID: 801280
• Molecular Formular: C12H15BrN2O4
• Molecular Mass: 331.1625
• Monoisotopic Mass: 330.02151897
• SMILES: O(C(=O)c1cc(ncc1Br)NC(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)c1cc(ncc1Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(17)15-9-5-7(10(16)18-4)8(13)6-14-9/h5-6H,1-4H3,(H,14,15,17)
• InChIKey: KUELGSGFHYZLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-[(tert-butoxycarbonyl)amino]pyridine-4-carboxylate
• Synonyms: METHYL 5-BROMO-2-[(TERT-BUTOXYCARBONYL)AMINO]ISONICOTINATE

CALCULATED PROPERTIES

• Acid pKa: 12.804771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0332177
• LogD (pH = 7.4): 3.03322
• Log P: 3.0332217
• Molar Refractivity: 74.1549 cm^3
• Polarizability: 27.966232 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%