2-bromo-6-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid

• ChemBase ID: 814917
• Molecular Formular: C11H13BrN2O4
• Molecular Mass: 317.13592
• Monoisotopic Mass: 316.00586891
• SMILES: OC(=O)c1cc(nc(c1)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C11H13BrN2O4/c1-11(2,3)18-10(17)14-8-5-6(9(15)16)4-7(12)13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: RPNYICAMDDIVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-6-[(tert-butoxycarbonyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-bromo-6-(tert-butoxycarbonylamino)isonicotinic acid

Database IDs

• CAS Number: 1060801-22-0

CALCULATED PROPERTIES

• Acid pKa: 3.5613384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9602149
• LogD (pH = 7.4): -0.46329603
• Log P: 2.8928497
• Molar Refractivity: 70.228 cm^3
• Polarizability: 25.98281 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%