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

• ChemBase ID: 804480
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: n1c(ccc(c1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-7-4-5-8(9(14)15)12-6-7/h4-6H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: QTHQRNWVCRIQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]pyridine-2-carboxylic acid
• Synonyms: 5-BOC-AMINO-2-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 848308-47-4

CALCULATED PROPERTIES

• Acid pKa: 0.99486876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.095657274
• LogD (pH = 7.4): -1.5820066
• Log P: 0.8702102
• Molar Refractivity: 61.0775 cm^3
• Polarizability: 22.95206 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%