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

• ChemBase ID: 801279
• Molecular Formular: C11H13BrN2O4
• Molecular Mass: 317.13592
• Monoisotopic Mass: 316.00586891
• SMILES: OC(=O)c1cc(ncc1Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ncc(c(c1)C(=O)O)Br)OC(C)(C)C
• InChI: InChI=1S/C11H13BrN2O4/c1-11(2,3)18-10(17)14-8-4-6(9(15)16)7(12)5-13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: QLMXDJJNFIQLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-[(tert-butoxycarbonyl)amino]pyridine-4-carboxylic acid
• Synonyms: 5-BROMO-2-[(TERT-BUTOXYCARBONYL)AMINO]ISONICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4816458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6777958
• LogD (pH = 7.4): -0.693525
• Log P: 2.6873276
• Molar Refractivity: 69.3858 cm^3
• Polarizability: 25.937527 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%