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

• ChemBase ID: 811363
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: n1c(cc(cc1)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)4-5-12-8/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: HOKHELLEMBMVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-BOC-AMINO-4-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 23082-29-3

CALCULATED PROPERTIES

• Acid pKa: 3.5865219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0037121032
• LogD (pH = 7.4): -1.4313903
• Log P: 1.9185749
• Molar Refractivity: 61.763 cm^3
• Polarizability: 22.949219 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%